LMucko/crystallography-open-database huggingface dataset:
Experimental dynamic electron densities of multipole models at different temperatures
Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander; Acta Crystallographica Section A 68 (2012) 568–581; doi:10.1107/S0108767312029005

data_2310005
_publ_section_title
;
 Experimental dynamic electron densities of multipole models at different
 temperatures
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              568
_journal_page_last               581
_journal_paper_doi               10.1107/S0108767312029005
_journal_volume                  68
_journal_year                    2012
_chemical_formula_analytical     'C3 H7 N O3'
_chemical_formula_moiety         'C3 H7 N O3'
_chemical_formula_sum            'C3 H7 N O3'
_chemical_formula_weight         105.10
_chemical_melting_point          235
_chemical_name_common            D,L-Serine
_chemical_name_systematic        '(+-) 2-Amino-3-hydroxypropionic acid'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '06-Feb-02 T17:22:55-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 106.460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7355(9)
_cell_length_b                   9.1456(7)
_cell_length_c                   4.8304(4)
_cell_volume                     454.82(7)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      298
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.137
_exptl_crystal_F_000             224.0
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         2707
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.024
_reflns_number_gt                2707
_reflns_number_total             3551
_reflns_threshold_expression     'F > 4\s F'
_cod_data_source_file            kx5007.cif
_cod_data_source_block           ser298K
_cod_original_cell_volume        454.83(7)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               2310005
Effect of lanthanum and tungsten co-substitution on the structure and properties of new Aurivillius oxides Na0.5La0.5Bi2Nb2-xWxO9
Long, Changbai; Fan, Huiqing; Li, Mengmeng; Li, Qiang; CrystEngComm 14 (2012) 7201–; doi:10.1039/c2ce25718a

data_7208746
_publ_section_title
;
 Effect of lanthanum and tungsten co-substitution on the structure and
 properties of new Aurivillius oxides Na0.5La0.5Bi2Nb2-xWxO9
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7201
_journal_paper_doi               10.1039/c2ce25718a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'Bi2.5 Na0.5 Nb2 O9'
_chemical_formula_weight         863.75
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A -2 2a'
_symmetry_space_group_name_H-M   'A 21 a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.48888(9)
_cell_length_b                   5.46110(9)
_cell_length_c                   24.9512(4)
_cell_measurement_temperature    298
_cell_volume                     747.92(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'X-Pert PRO MPD'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        130.0
_pd_meas_2theta_range_min        10.0
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        130.0
_pd_proc_2theta_range_min        10.0
_refine_ls_goodness_of_fit_all   1.20
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         737
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_refine_ls_wR_factor_ref         0.1009
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_cod_data_source_file            c2ce25718a.txt
_cod_data_source_block           Na0.5Bi2.5Nb2O9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (130
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (223 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        747.922(20)
_cod_original_formula_sum        'Bi2.50 Na0.50 Nb2 O9'
_cod_database_code               7208746
Effect of lanthanum and tungsten co-substitution on the structure and properties of new Aurivillius oxides Na0.5La0.5Bi2Nb2-xWxO9
Long, Changbai; Fan, Huiqing; Li, Mengmeng; Li, Qiang; CrystEngComm 14 (2012) 7201–; doi:10.1039/c2ce25718a

data_7208747
_publ_section_title
;
 Effect of lanthanum and tungsten co-substitution on the structure and
 properties of new Aurivillius oxides Na0.5La0.5Bi2Nb2-xWxO9
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7201
_journal_paper_doi               10.1039/c2ce25718a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'Bi2 La0.5 Na0.5 Nb2 O9'
_chemical_formula_weight         828.71
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A -2 2a'
_symmetry_space_group_name_H-M   'A 21 a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.49254(12)
_cell_length_b                   5.47896(13)
_cell_length_c                   24.8632(5)
_cell_measurement_temperature    298
_cell_volume                     748.22(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'X-Pert PRO MPD'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        130.0
_pd_meas_2theta_range_min        10.0
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        130.0
_pd_proc_2theta_range_min        10.0
_refine_ls_goodness_of_fit_all   1.30
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         738
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_refine_ls_wR_factor_ref         0.1122
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_cod_data_source_file            c2ce25718a.txt
_cod_data_source_block           Na0.5La0.5Bi2Nb2O9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (234
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (545 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        748.219(28)
_cod_original_formula_sum        'Bi2.00 La0.50 Na0.50 Nb2 O9'
_cod_database_code               7208747
Effect of lanthanum and tungsten co-substitution on the structure and properties of new Aurivillius oxides Na0.5La0.5Bi2Nb2-xWxO9
Long, Changbai; Fan, Huiqing; Li, Mengmeng; Li, Qiang; CrystEngComm 14 (2012) 7201–; doi:10.1039/c2ce25718a

data_7208748
_publ_section_title
;
 Effect of lanthanum and tungsten co-substitution on the structure and
 properties of new Aurivillius oxides Na0.5La0.5Bi2Nb2-xWxO9
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7201
_journal_paper_doi               10.1039/c2ce25718a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'Bi2 La0.5 Na0.5 Nb1.972 O9 W0.023'
_chemical_formula_weight         830.43
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A -2 2a'
_symmetry_space_group_name_H-M   'A 21 a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.48754(8)
_cell_length_b                   5.47967(9)
_cell_length_c                   24.8523(4)
_cell_measurement_temperature    298
_cell_volume                     747.31(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'X_Pert PRO MPD'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        130.0
_pd_meas_2theta_range_min        10.0
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        130.0
_pd_proc_2theta_range_min        10.0
_refine_ls_goodness_of_fit_all   1.31
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         737
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_refine_ls_wR_factor_ref         0.0914
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_cod_data_source_file            c2ce25718a.txt
_cod_data_source_block           Na0.5La0.5Bi2Nb1.972W0.023O9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (269
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (644 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        747.308(20)
_cod_database_code               7208748
Functionalized BODIPY with various sensory units‒a versatile colorimetric and luminescent probe for pH and ions.
Yin, Zhendong; Tam, Anthony Yiu-Yan; Wong, Keith Man-Chung; Tao, Chi-Hang; Li, Bao; Poon, Chun-Ting; Wu, Lixin; Yam, Vivian Wing-Wah; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11340–11350; doi:10.1039/c2dt30446e

data_7020120
_publ_section_title
;
 Functionalized BODIPY with various sensory units--a versatile
 colorimetric and luminescent probe for pH and ions.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11340
_journal_page_last               11350
_journal_paper_doi               10.1039/c2dt30446e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C34 H38 B F2 N3 O5'
_chemical_formula_weight         617.480
_space_group_IT_number           2
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             11-01-18
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             11-01-18
_cell_angle_alpha                70.34(3)
_cell_angle_beta                 88.71(3)
_cell_angle_gamma                88.86(3)
_cell_formula_units_Z            2
_cell_length_a                   10.291(2)
_cell_length_b                   12.539(3)
_cell_length_c                   12.846(3)
_cell_volume                     1560.5(7)
_refine_ls_R_factor_all          0.128
_cod_data_source_file            c2dt30446e.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
 Changing the _geom_angle_atom_site_symbol_1, _geom_angle_atom_site_symbol_2,
 _geom_angle_atom_site_symbol_3, _geom_bond_atom_site_symbol_1,
 _geom_bond_atom_site_symbol_2 tags to the _geom_angle_atom_site_label_1,
 _geom_angle_atom_site_label_2, _geom_angle_atom_site_label_3,
 _geom_bond_atom_site_label_1, _geom_bond_atom_site_label_2 tags.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_cell_volume        1560.5(5)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7020120
Synthesis, crystal structure and thermal properties of Ca6(C12H14O4)4(CO3)(OH)2(H2O)x‒a 3D inorganic hybrid material.
Nielsen, Renie Birkedal; Norby, Poul; Kongshaug, Kjell Ove; Fjellvåg, Helmer; Dalton transactions (Cambridge, England : 2003) 41 (2012) 12082–12089; doi:10.1039/c2dt30651d

data_7020137
_publ_section_title
;
 Synthesis, crystal structure and thermal properties of
 Ca6(C12H14O4)4(CO3)(OH)2(H2O)x--a 3D inorganic hybrid material.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12082
_journal_page_last               12089
_journal_paper_doi               10.1039/c2dt30651d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C24.48 H29 Ca3 O17.37'
_chemical_formula_weight         721.38
_chemical_name_common            'Ca_1,3ADC med vand'
_chemical_name_systematic        ' ?'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   29.1153(4)
_cell_length_b                   29.1153
_cell_length_c                   15.8546(5)
_cell_measurement_temperature    298
_cell_volume                     13440.0(5)
_pd_block_id
2012-07-24T22:21|RBN_115_DRY_NEW_UDEN_phase1|Renie_Birkedal||
_pd_phase_name                   'Ca_1,3ADC med vand'
_cod_data_source_file            c2dt30651d.txt
_cod_data_source_block           RBN_115_DRY_NEW_UDEN_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (78
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (124 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        13440.0(6)
_cod_original_sg_symbol_H-M      'I 41/amd'
_cod_database_code               7020137
Synthesis, crystal structure and thermal properties of Ca6(C12H14O4)4(CO3)(OH)2(H2O)x–a 3D inorganic hybrid material.
Nielsen, Renie Birkedal; Norby, Poul; Kongshaug, Kjell Ove; Fjellvåg, Helmer; Dalton transactions (Cambridge, England : 2003) 41 (2012) 12082–12089; doi:10.1039/c2dt30651d

data_7020138
_publ_section_title
;
 Synthesis, crystal structure and thermal properties of
 Ca6(C12H14O4)4(CO3)(OH)2(H2O)x--a 3D inorganic hybrid material.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12082
_journal_page_last               12089
_journal_paper_doi               10.1039/c2dt30651d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'Ca H2 O2'
_chemical_formula_weight         74.09
_chemical_name_common            Ca(OH)2
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   3.59247(19)
_cell_length_b                   3.59247
_cell_length_c                   4.9082(4)
_cell_measurement_temperature    298
_cell_volume                     54.858(5)
_pd_block_id
2012-07-24T22:21|RBN_115_DRY_NEW_UDEN_phase2|Renie_Birkedal||
_pd_phase_name                   Ca(OH)2
_cod_data_source_file            c2dt30651d.txt
_cod_data_source_block           RBN_115_DRY_NEW_UDEN_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (26
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (72 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        54.858(4)
_cod_database_code               7020138
Synthesis, crystal structure and thermal properties of Ca6(C12H14O4)4(CO3)(OH)2(H2O)x‒a 3D inorganic hybrid material.
Nielsen, Renie Birkedal; Norby, Poul; Kongshaug, Kjell Ove; Fjellvåg, Helmer; Dalton transactions (Cambridge, England : 2003) 41 (2012) 12082–12089; doi:10.1039/c2dt30651d

data_7020139
_publ_section_title
;
 Synthesis, crystal structure and thermal properties of
 Ca6(C12H14O4)4(CO3)(OH)2(H2O)x--a 3D inorganic hybrid material.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12082
_journal_page_last               12089
_journal_paper_doi               10.1039/c2dt30651d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C Ca O3'
_chemical_formula_weight         100.09
_chemical_name_common            CaCO3
_chemical_name_systematic        ' ?'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   4.9869(5)
_cell_length_b                   4.9869
_cell_length_c                   17.0335(26)
_cell_measurement_temperature    298
_cell_volume                     366.86(7)
_pd_block_id
2012-07-24T22:21|RBN_115_DRY_NEW_UDEN_phase3|Renie_Birkedal||
_pd_phase_name                   CaCO3
_cod_data_source_file            c2dt30651d.txt
_cod_data_source_block           RBN_115_DRY_NEW_UDEN_phase_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (30
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (21 time).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        366.86(5)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7020139
Synthesis, characterization and cytotoxicity of a carboxylic ligand 2,2-bis(3-phenylpropyl) malonic acid and a corresponding Mn(ii) complex.
Zhu, Ming-Chang; Dai, Lei; Gao, En-Jun; Lin, Lin; Wang, Bo; Liu, Lei; Dalton transactions (Cambridge, England : 2003) 41 (2012) 13352–13358; doi:10.1039/c2dt31635h

data_7020463
_publ_section_title
;
 Synthesis, characterization and cytotoxicity of a carboxylic ligand
 2,2-bis(3-phenylpropyl) malonic acid and a corresponding Mn(ii) complex.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13352
_journal_page_last               13358
_journal_paper_doi               10.1039/c2dt31635h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C52 H63 Mn N2 O12.5'
_chemical_formula_weight         970.980
_space_group_IT_number           61
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2010-11-16
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             2010-11-16
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   17.877(1)
_cell_length_b                   23.0874(12)
_cell_length_c                   24.7589(14)
_cell_volume                     10218.8(10)
_refine_ls_R_factor_all          0.146
_cod_data_source_file            c2dt31635h.txt
_cod_data_source_block           ua101
_cod_original_sg_symbol_Hall     -P_2ac_2ab
_cod_original_formula_sum        'C52 H63 Mn N2 O12.50'
_cod_database_code               7020463