LMucko/crystallography-open-database huggingface dataset:
Structure of magnesium hydroxide sulfate (2(Mg S O4) . (Mg (O H)2)) and solid solution in magnesium hydroxide sulfate hydrate and caminite
Fleet, M. E.; Knipe, S. W.; Acta Crystallographica B (39,1983-) 53 (1997) 358–363; doi:10.1107/S0108768197000104

data_1100099
_publ_section_title
;
 Structure of magnesium hydroxide sulfate (2(Mg S O4) . (Mg (O H)2)) and
 solid solution in magnesium hydroxide sulfate hydrate and caminite
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              358
_journal_page_last               363
_journal_paper_doi               10.1107/S0108768197000104
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     '(Mg (S O4))2 (Mg (O H)2)'
_chemical_formula_sum            'H2 Mg3 O10 S2'
_chemical_name_systematic        'Trimagnesium bis(sulfate(VI)) dihydroxide'
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.454(1)
_cell_length_b                   7.454(1)
_cell_length_c                   12.885(2)
_cell_volume                     715.9
_cod_database_code               1100099
The crystal structure and hydrogen bonding of magnesium sulfate hexahydrate
Zalkin, A.; Ruben, H.; Templeton, D. H.; Acta Crystallographica (1,1948-23,1967) 17 (1964) 235–240; doi:10.1107/S0365110X64000603

data_1100100
_publ_section_title
;
 The crystal structure and hydrogen bonding of magnesium sulfate hexahydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              235
_journal_page_last               240
_journal_paper_doi               10.1107/S0365110X64000603
_journal_volume                  17
_journal_year                    1964
_chemical_formula_structural     'Mg S O4 (H2 O)6'
_chemical_name_mineral           Hexahydrite
_chemical_name_systematic        'Magnesium sulfate hexahydrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.30(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.110(5)
_cell_length_b                   7.212(4)
_cell_length_c                   24.40999(1000)
_cell_volume                     1761.2
_exptl_crystal_density_meas      1.76
_refine_ls_R_factor_all          0.115
_cod_database_code               1100100
_cod_depositor_comments
;
 Reducing the number of attached hydrogen atoms from 2 to 0 for
 water molecules since explicit coordinates of theese hydrogen
 atoms are provided.

 Antanas Vaitkus,
 2016-12-27

 Changing the x coordinate of atom 'H12' from '0.647' to '0.847'
 after consulting the original publication.

 Antanas Vaitkus,
 2016-12-27
;
Synthetic epsomite, MgSO~4~ . 7H~2~O: absolute configuration and surface features of the complementary {111} forms
Calleri, M.; Gavetti, A.; Ivaldi, G.; Rubbo, M.; Acta Crystallographica Section B 40 (1984) 218–222; doi:10.1107/S0108768184002019

data_1100101
_publ_section_title
;
 Synthetic epsomite, MgSO~4~ . 7H~2~O: absolute configuration and surface
 features of the complementary {111} forms
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              218
_journal_page_last               222
_journal_paper_doi               10.1107/S0108768184002019
_journal_volume                  40
_journal_year                    1984
_chemical_compound_source        Synthetic
_chemical_formula_moiety         'Mg S O4, 7(H2 O)'
_chemical_formula_sum            'H14 Mg O11 S'
_chemical_name_mineral           Epsomite
_chemical_name_systematic        'Magnesium sulfate heptahydrate'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.887(2)
_cell_length_b                   12.013(2)
_cell_length_c                   6.861(1)
_cell_volume                     979.7
_database_code_amcsd             0021005
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      1.68
_cod_depositor_comments
;
 Adding the _chemical_formula_moiety and _chemical_formula_sum data items.

 Antanas Vaitkus,
 2017-09-10
;
_cod_database_code               1100101
Kristallstruktur von MgSO~3~ * H~2~O
Buchmeier, W.; Engelen, B.; Müller, H.; Zeitschrift für Naturforschung B 53 (1998) 131–134; doi:10.1515/znb-1998-0201

data_1100102
_publ_section_title
;
 Kristallstruktur von MgSO~3~ * H~2~O
;
_journal_issue                   2
_journal_name_full               'Zeitschrift f\"ur Naturforschung B'
_journal_page_first              131
_journal_page_last               134
_journal_paper_doi               10.1515/znb-1998-0201
_journal_volume                  53
_journal_year                    1998
_chemical_formula_structural     'Mg (S O3) (H2 O)'
_chemical_formula_sum            'H2 Mg O4 S'
_chemical_name_systematic        'Magnesium sulfate(IV) hydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.49(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.699(1)
_cell_length_b                   12.751(3)
_cell_length_c                   5.618(1)
_cell_volume                     336.6
_database_code_amcsd             0018266
_cod_database_code               1100102
Etude de la structure cristalline du sulfite de magnesium hexahydrate, Mg S O3 (H2 O)6
Flack, H; Acta Crystallographica B (24,1968-38,1982) 29 (1973) 656–658; doi:10.1107/S0567740873003110

data_1100103
_publ_section_title
;
Etude de la structure cristalline du sulfite de magnesium hexahydrate,
Mg S O3 (H2 O)6
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              656
_journal_page_last               658
_journal_paper_doi               10.1107/S0567740873003110
_journal_volume                  29
_journal_year                    1973
_chemical_formula_structural     'Mg (S O3) (H2 O)6'
_chemical_formula_sum            'H12 Mg O9 S'
_chemical_name_systematic        'Magnesium sulfate(IV) hexahydrate'
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.830(1)
_cell_length_b                   8.830(1)
_cell_length_c                   9.075(1)
_cell_volume                     612.8
_exptl_crystal_density_meas      1.73
_refine_ls_R_factor_all          0.059
_cod_original_sg_symbol_H-M      'R 3 H'
_cod_database_code               1100103
LaSrMnCoO6: A new cubic double perovskite oxide
J. Androulakis; N. Katsarakis; J. Giapintzakis; N. Vouroutzis; E. Pavlidou; K. Chrissafis; E. K. Polychroniadis; V. Perdikatsis; Journal of Solid State Chemistry 173 (2003) 350–354; doi:10.1016/S0022-4596(03)00109-9

data_1100104
_publ_section_title
;
LaSrMnCoO6: A new cubic double perovskite oxide
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              350
_journal_page_last               354
_journal_paper_doi               10.1016/S0022-4596(03)00109-9
_journal_volume                  173
_journal_year                    2003
_chemical_formula_sum            'Co La Mn O6 Sr'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.6891
_cell_length_b                   7.6891
_cell_length_c                   7.6891
_cell_volume                     454.60
_cod_original_formula_sum        LaSrMnCoO6
_cod_database_code               1100104
Clay Montmorillonite

data_1100106
_publ_section_title              'Clay Montmorillonite'
_chemical_name_common            Montmorillonite
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2:b1
_audit_update_record             'Last update Thu Dec 18 14:12:16 CET 2003'
_cell_angle_alpha                90
_cell_angle_beta                 100.3(1)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.411(4)
_cell_length_b                   9.0(5)
_cell_length_c                   10.25(2)
_refine_ls_goodness_of_fit_all   1.1109964
_refine_ls_R_factor_all          0.04240644
_refine_ls_wR_factor_all         0.06303699
_cod_database_code               1100106
Fe-5Al-20Ni(5to)0.1

data_1100108
_publ_section_title              Fe-5Al-20Ni(5to)0.1
_chemical_formula_sum            Fe
_chemical_name_common            alfa-Fe
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Im-3m
_audit_update_record             'Last update Sat Feb 14 17:27:25 MSK 2004'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   2.8680182
_cell_length_b                   2.8680182
_cell_length_c                   2.8680182
_refine_ls_goodness_of_fit_all   1.1737101
_refine_ls_R_factor_all          0.04816144
_refine_ls_wR_factor_all         0.06062723
_cod_database_code               1100108
data_1100109
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90.000003
_cell_angle_beta                 90.144305
_cell_angle_gamma                90.000003
_cell_length_a                   8.213380
_cell_length_b                   8.268060
_cell_length_c                   8.328060
_cod_depositor_comments
;
 Updating space group information and correcting the symmetry operation list
 by adding the '-x,-y,-z', 'x+1/2,-y+1/2,z+1/2' operations.

 Antanas Vaitkus,
 2018-07-22
;
_cod_original_sg_symbol_H-M      'P 21/N'
_cod_database_code               1100109
An Addition to the Oxoacid Family: H2B12(OH)12
Daniel J. Stasko; Kevin J. Perzynski; Mark A. Wasil; Julia K. Brodbeck; Kristin Kirschbaum; Yong Wah Kim; Cora Lind; Inorganic Chemistry 43 (2004) 3786–3788; doi:10.1021/ic049564k

data_1100111
_publ_contact_author
;
Daniel J. Stasko
;
_publ_contact_author_email       daniel.stasko@utoledo.edu
_publ_contact_author_fax         419-530-4033
_publ_contact_author_phone       419-530-4087
_publ_section_title
;
An Addition to the Oxoacid Family: H2B12(OH)12
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3786
_journal_page_last               3788
_journal_paper_doi               10.1021/ic049564k
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'B12 H12 N2 O12'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000003
_cell_angle_beta                 92.990499
_cell_angle_gamma                90.000003
_cell_formula_units_Z            2
_cell_length_a                   7.135660
_cell_length_b                   10.392400
_cell_length_c                   9.247710
_cod_original_sg_symbol_H-M      'P 21/n             '
_cod_original_formula_sum        'H12 B12 N2 O12'
_cod_database_code               1100111
data_1100112
_chemical_formula_sum            'Fe2 Ni0.5 O4 Zn0.5'
_chemical_name_common            Ni0,5Zn0,5Fe2O4
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Fd-3m:1
_audit_update_record             'Last update Tue May 04 16:52:08 CEST 2004'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.4171(1)
_cell_length_b                   8.417067
_cell_length_c                   8.417067
_refine_ls_goodness_of_fit_all   1.163656
_refine_ls_R_factor_all          0.04240644
_refine_ls_wR_factor_all         0.06303699
_cod_original_formula_sum        'Ni0.5 Zn0.5 Fe2 O4'
_cod_database_code               1100112
Crystal structure of new hydroxide fluorides with isolated F- anions: [H~3~N(CH~2~)~6~NH~3~]~2~M(F, OH)~6~(F,OH)·H~2~O (M = Al, In)
Touret, J.; Bourdon, X.; Leblanc, M.; Retoux, R.; Renaudin, J.; Maisonneuve, V.; Journal of Fluorine Chemistry 110 (2001) 133–138; doi:10.1016/s0022-1139(01)00420-1

data_1100113
_publ_section_title
;
 Crystal structure of new hydroxide fluorides with isolated F- anions:
 [H~3~N(CH~2~)~6~NH~3~]~2~M(F, OH)~6~(F,OH)&#x00B7;H~2~O (M = Al, In)
;
_journal_coden_ASTM              JFLCAR
_journal_issue                   2
_journal_name_full               'Journal of Fluorine Chemistry'
_journal_page_first              133
_journal_page_last               138
_journal_paper_doi               10.1016/s0022-1139(01)00420-1
_journal_volume                  110
_journal_year                    2001
_chemical_formula_moiety
;
2(C6 H18 N2 2+),Al1 F6 3-,F1 1-,H2 O1
;
_chemical_formula_sum            'C12 H38 Al F7 N4 O'
_chemical_name_systematic
;
bis(Hexane-1,6-diammonium) hexa-fluoro-aluminium(iii) fluoride monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.966(14)
_cell_angle_beta                 90.515(12)
_cell_angle_gamma                94.351(19)
_cell_formula_units_Z            2
_cell_length_a                   6.3004(18)
_cell_length_b                   12.691(2)
_cell_length_c                   12.7423(14)
_cell_volume                     1015.719
_diffrn_ambient_temperature      293
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       lamellar
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_gt          0.0449
_cod_original_formula_sum        'C12 H38 Al1 F7 N4 O1'
_cod_database_code               1100113
Crystal structure of new hydroxide fluorides with isolated F- anions: [H~3~N(CH~2~)~6~NH~3~]~2~M(F, OH)~6~(F,OH)·H~2~O (M = Al, In)
Touret, J.; Bourdon, X.; Leblanc, M.; Retoux, R.; Renaudin, J.; Maisonneuve, V.; Journal of Fluorine Chemistry 110 (2001) 133–138; doi:10.1016/s0022-1139(01)00420-1

data_1100114
_publ_section_title
;
 Crystal structure of new hydroxide fluorides with isolated F- anions:
 [H~3~N(CH~2~)~6~NH~3~]~2~M(F, OH)~6~(F,OH)&#x00B7;H~2~O (M = Al, In)
;
_journal_coden_ASTM              JFLCAR
_journal_issue                   2
_journal_name_full               'Journal of Fluorine Chemistry'
_journal_page_first              133
_journal_page_last               138
_journal_paper_doi               10.1016/s0022-1139(01)00420-1
_journal_volume                  110
_journal_year                    2001
_chemical_formula_moiety
;
2(C6 H18 N2 2+),F6 In1 3-,F1 1-,H2 O1
;
_chemical_formula_sum            'C12 H38 F7 In N4 O'
_chemical_name_systematic
;
bis(Hexane-1,6-diammonium) hexa-fluoro-indium(iii) fluoride monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.160(6)
_cell_angle_beta                 90.683(4)
_cell_angle_gamma                94.138(5)
_cell_formula_units_Z            2
_cell_length_a                   6.4714(3)
_cell_length_b                   12.9203(9)
_cell_length_c                   13.0843(6)
_cell_volume                     1091.073
_diffrn_ambient_temperature      293
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       lamellar
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_gt          0.0309
_cod_original_formula_sum        'C12 H38 F7 In1 N4 O1'
_cod_database_code               1100114
Structural and NMR studies of the series of related [H_3_ N(CH_2_)_x_ NH_3_]·AlF_5_ (x = 6, 8, 10, 12) hybrid compounds
E.Goreshnik; M.Leblanc; E.Gaudin; F.Taulelle; V.Maisonneuve; Solid State Sciences 4 (2002) 1213–1219; doi:10.1016/S1293-2558(02)01384-5

data_1100115
_publ_section_title
;
Structural and NMR studies of the series of related
[H_3_ N(CH_2_)_x_ NH_3_]&#x00B7;AlF_5_ (x = 6, 8, 10, 12) hybrid compounds
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              1213
_journal_page_last               1219
_journal_paper_doi               10.1016/S1293-2558(02)01384-5
_journal_volume                  4
_journal_year                    2002
_chemical_formula_moiety
;
(C8 H22 N2 2+)n,n(Al1 F5 2-)
;
_chemical_formula_sum            'C8 H22 Al F5 N2'
_chemical_name_systematic
;
catena-(1,8-Octanediammonium (\m~2~-fluoro)-tetrafluoro-aluminium)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.03(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.887(6)
_cell_length_b                   5.502(5)
_cell_length_c                   15.812(3)
_cell_volume                     636.053
_diffrn_ambient_temperature      ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       platelets
_refine_ls_R_factor_gt           0.0755
_refine_ls_wR_factor_gt          0.0755
_cod_depositor_comments
;
The following fixes were made to the structure:

1. Tag _atom_site_attached_hydrogens with values N = 3, C = 2, else = 0
was added. As a result, calculated summary formula contains the correct
amount of hydrogens.

2. Two atoms were removed, as they seem to be symmetric equivalents of
Al1 and F3:

Al1A* Al 0.6749(2) 0.50000 0.0344(1)
F3A* F 0.5047(9) -0.245(1) -0.0049(4)

As a result, amount of Al and F in the calculated summary formula is now
correct. Moreover, symmetry reconstruction does not result in bumps
(distance between atoms = 0) any more.

Andrius Merkys
2015-09-15
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C8 H22 Al1 F5 N2'
_cod_database_code               1100115
Structural and NMR studies of the series of related [H_3_ N(CH_2_)_x_ NH_3_]·AlF_5_ (x = 6, 8, 10, 12) hybrid compounds
E.Goreshnik; M.Leblanc; E.Gaudin; F.Taulelle; V.Maisonneuve; Solid State Sciences 4 (2002) 1213–1219; doi:10.1016/S1293-2558(02)01384-5

data_1100116
_publ_section_title
;
Structural and NMR studies of the series of related
[H_3_ N(CH_2_)_x_ NH_3_]&#x00B7;AlF_5_ (x = 6, 8, 10, 12) hybrid compounds
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              1213
_journal_page_last               1219
_journal_paper_doi               10.1016/S1293-2558(02)01384-5
_journal_volume                  4
_journal_year                    2002
_chemical_formula_moiety
;
(C10 H26 N2 2+)n,n(Al1 F5 2-)
;
_chemical_formula_sum            'C10 H26 Al F5 N2'
_chemical_name_systematic
;
catena-(1,10-Decanediammonium (\m~2~-fluoro)-tetrafluoro-aluminium)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.21(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.881(5)
_cell_length_b                   5.489(2)
_cell_length_c                   18.36(1)
_cell_volume                     735.303
_diffrn_ambient_temperature      ?
_exptl_crystal_density_diffrn    1.331
_refine_ls_R_factor_gt           0.0892
_refine_ls_wR_factor_gt          0.0892
_cod_depositor_comments
;
The following fixes were made to the structure:

1. Tag _atom_site_attached_hydrogens with values N = 3, C = 2, else = 0
was added. As a result, calculated summary formula contains the correct
amount of hydrogens.

2. Two atoms were removed, as they seem to be symmetric equivalents of
Al1 and F3:

Al1A* Al 0.6750(4) 0.50000 0.0295(2)
F3A* F 0.490(2) -0.256(2) 0.004(6)

As a result, amount of Al and F in the calculated summary formula is now
correct. Moreover, symmetry reconstruction does not result in bumps
(distance between atoms = 0) any more.

Andrius Merkys
2015-09-15
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C10 H26 Al1 F5 N2'
_cod_database_code               1100116
Structural and NMR studies of the series of related [H_3_ N(CH_2_)_x_ NH_3_]·AlF_5_ (x = 6, 8, 10, 12) hybrid compounds
E.Goreshnik; M.Leblanc; E.Gaudin; F.Taulelle; V.Maisonneuve; Solid State Sciences 4 (2002) 1213–1219; doi:10.1016/S1293-2558(02)01384-5

data_1100117
_publ_section_title
;
Structural and NMR studies of the series of related
[H_3_ N(CH_2_)_x_ NH_3_]&#x00B7;AlF_5_ (x = 6, 8, 10, 12) hybrid compounds
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              1213
_journal_page_last               1219
_journal_paper_doi               10.1016/S1293-2558(02)01384-5
_journal_volume                  4
_journal_year                    2002
_chemical_formula_moiety
;
(C12 H30 N2 2+)n,n(Al1 F5 2-)
;
_chemical_formula_sum            'C12 H30 Al F5 N2'
_chemical_name_systematic
;
catena-(1,12-Dodecanediammonium (\m~2~-fluoro)-tetrafluoro-aluminium)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.422(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8713(3)
_cell_length_b                   5.4739(4)
_cell_length_c                   20.898(2)
_cell_volume                     832.354
_diffrn_ambient_temperature      ?
_exptl_crystal_density_diffrn    1.29
_pd_proc_ls_prof_R_factor        0.13
_pd_proc_ls_prof_wR_expected     0.025
_pd_proc_ls_prof_wR_factor       0.17
_cod_depositor_comments
;
The following fixes were made to the structure:

1. Tag _atom_site_attached_hydrogens with values N = 3, C = 2, else = 0
was added. As a result, calculated summary formula contains the correct
amount of hydrogens.

2. Two atoms were removed, as they seem to be symmetric equivalents of
Al1 and F3:

Al1A* Al 0.6756(9) 0.50000 0.0223(5) 0
F3A* F 0.500(4) -0.249(8) 0.001(1) 0

As a result, amount of Al and F in the calculated summary formula is now
correct. Moreover, symmetry reconstruction does not result in bumps
(distance between atoms = 0) any more.

3. Tag _refine_ls_R_factor_gt was replaced by more relevant tag from
powder diffraction CIF dictionary. Tags _pd_proc_ls_prof_wR_factor and
_pd_proc_ls_prof_wR_expected were added with data from original
publication.

Andrius Merkys
2015-09-15
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C12 H30 Al1 F5 N2'
_cod_database_code               1100117