LMucko/crystallography-open-database huggingface dataset:
Chiral organometallic reagents. Part XXIII. On the stereochemistry of the carbolithiation reaction of vinyl sulfides
Hoffmann, Reinhard W.; Koberstein, Ralf; Harms, Klaus; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999)  (1999) 183–192; doi:10.1039/a808116f

data_1100589
_publ_section_title
;
 Chiral organometallic reagents. Part XXIII. On the stereochemistry of the
 carbolithiation reaction of vinyl sulfides
;
_journal_coden_ASTM              JCPKBH
_journal_issue                   2
_journal_name_full
;
 Journal of the Chemical Society, Perkin Transactions 2:
 Physical Organic Chemistry (1972-1999)
;
_journal_page_first              183
_journal_page_last               192
_journal_paper_doi               10.1039/a808116f
_journal_year                    1999
_chemical_formula_sum            'C24 H32 S'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 112.21(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.963(4)
_cell_length_b                   6.056(1)
_cell_length_c                   18.185(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24 H32 S1'
_cod_database_code               1100589
Chiral organometallic reagents. Part XXIII. On the stereochemistry of the carbolithiation reaction of vinyl sulfides
Hoffmann, Reinhard W.; Koberstein, Ralf; Harms, Klaus; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999)  (1999) 183–192; doi:10.1039/a808116f

data_1100590
_publ_section_title
;
 Chiral organometallic reagents. Part XXIII. On the stereochemistry of the
 carbolithiation reaction of vinyl sulfides
;
_journal_coden_ASTM              JCPKBH
_journal_issue                   2
_journal_name_full
;
 Journal of the Chemical Society, Perkin Transactions 2:
 Physical Organic Chemistry (1972-1999)
;
_journal_page_first              183
_journal_page_last               192
_journal_paper_doi               10.1039/a808116f
_journal_year                    1999
_chemical_formula_sum            'C30 H36 O S'
_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                77.56(1)
_cell_angle_beta                 67.20(1)
_cell_angle_gamma                81.25(1)
_cell_formula_units_Z            2
_cell_length_a                   10.621(1)
_cell_length_b                   10.918(1)
_cell_length_c                   11.842(1)
_cod_original_formula_sum        'C30 H36 O1 S1'
_cod_database_code               1100590
Chiral organometallic reagents. Part XXIII. On the stereochemistry of the carbolithiation reaction of vinyl sulfides
Hoffmann, Reinhard W.; Koberstein, Ralf; Harms, Klaus; Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999)  (1999) 183–192; doi:10.1039/a808116f

data_1100591
_publ_section_title
;
 Chiral organometallic reagents. Part XXIII. On the stereochemistry of the
 carbolithiation reaction of vinyl sulfides
;
_journal_coden_ASTM              JCPKBH
_journal_issue                   2
_journal_name_full
;
 Journal of the Chemical Society, Perkin Transactions 2:
 Physical Organic Chemistry (1972-1999)
;
_journal_page_first              183
_journal_page_last               192
_journal_paper_doi               10.1039/a808116f
_journal_year                    1999
_chemical_formula_sum            'C30 H36 O S'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.613(1)
_cell_length_b                   16.073(1)
_cell_length_c                   22.718(1)
_cod_original_formula_sum        'C30 H36 O1 S1'
_cod_database_code               1100591
The Mono-, Di-, and Tri([5]trovacenyl)boranes: A Study of Intermetallic Communication Across an sp^2^-Hybridized Boron Atom
Elschenbroich, Christoph; Wolf, Matthias; Burghaus, Olaf; Harms, Klaus; Pebler, Jürgen; European Journal of Inorganic Chemistry 1999 (1999) 2173–2185; doi:10.1002/(sici)1099-0682(199912)1999:12<2173::aid-ejic2173>3.0.co;2-0

data_1100592
_publ_section_title
;
 The Mono-, Di-, and Tri([5]trovacenyl)boranes: A Study of Intermetallic
 Communication Across an sp^2^-Hybridized Boron Atom
;
_journal_coden_ASTM              EJICFO
_journal_issue                   12
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              2173
_journal_page_last               2185
_journal_paper_doi
10.1002/(sici)1099-0682(199912)1999:12<2173::aid-ejic2173>3.0.co;2-0
_journal_volume                  1999
_journal_year                    1999
_chemical_formula_sum            'C30 H33 B V'
_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                91.259(11)
_cell_angle_beta                 110.611(11)
_cell_angle_gamma                94.302(11)
_cell_formula_units_Z            2
_cell_length_a                   9.7666(9)
_cell_length_b                   11.4985(11)
_cell_length_c                   11.5003(11)
_cod_original_formula_sum        'C30 H33 B1 V1'
_cod_database_code               1100592
The Mono-, Di-, and Tri([5]trovacenyl)boranes: A Study of Intermetallic Communication Across an sp^2^-Hybridized Boron Atom
Elschenbroich, Christoph; Wolf, Matthias; Burghaus, Olaf; Harms, Klaus; Pebler, Jürgen; European Journal of Inorganic Chemistry 1999 (1999) 2173–2185; doi:10.1002/(sici)1099-0682(199912)1999:12<2173::aid-ejic2173>3.0.co;2-0

data_1100593
_publ_section_title
;
 The Mono-, Di-, and Tri([5]trovacenyl)boranes: A Study of Intermetallic
 Communication Across an sp^2^-Hybridized Boron Atom
;
_journal_coden_ASTM              EJICFO
_journal_issue                   12
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              2173
_journal_page_last               2185
_journal_paper_doi
10.1002/(sici)1099-0682(199912)1999:12<2173::aid-ejic2173>3.0.co;2-0
_journal_volume                  1999
_journal_year                    1999
_chemical_formula_sum            'C33 H33 B V2'
_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                 96.139(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1842(19)
_cell_length_b                   8.9716(13)
_cell_length_c                   14.350(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C33 H33 B1 V2'
_cod_database_code               1100593
The Mono-, Di-, and Tri([5]trovacenyl)boranes: A Study of Intermetallic Communication Across an sp^2^-Hybridized Boron Atom
Elschenbroich, Christoph; Wolf, Matthias; Burghaus, Olaf; Harms, Klaus; Pebler, Jürgen; European Journal of Inorganic Chemistry 1999 (1999) 2173–2185; doi:10.1002/(sici)1099-0682(199912)1999:12<2173::aid-ejic2173>3.0.co;2-0

data_1100594
_publ_section_title
;
 The Mono-, Di-, and Tri([5]trovacenyl)boranes: A Study of Intermetallic
 Communication Across an sp^2^-Hybridized Boron Atom
;
_journal_coden_ASTM              EJICFO
_journal_issue                   12
_journal_name_full               'European Journal of Inorganic Chemistry'
_journal_page_first              2173
_journal_page_last               2185
_journal_paper_doi
10.1002/(sici)1099-0682(199912)1999:12<2173::aid-ejic2173>3.0.co;2-0
_journal_volume                  1999
_journal_year                    1999
_chemical_formula_sum            'C36 H33 B V3'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                98.94(3)
_cell_angle_beta                 94.67(3)
_cell_angle_gamma                93.15(2)
_cell_formula_units_Z            2
_cell_length_a                   7.796(2)
_cell_length_b                   12.429(3)
_cell_length_c                   14.599(6)
_cod_original_formula_sum        'C36 H33 B1 V3'
_cod_database_code               1100594
[5-5]Bitrovacene, (μ-η^5^:η^5^-Fulvalenediyl)bis[(η^7^-cycloheptatrienyl)vanadium]: Synthesis, Structure, and Intermetallic Communication
Elschenbroich, Christoph; Schiemann, Olav; Burghaus, Olaf; Harms, Klaus; Pebler, Jürgen; Organometallics 18 (1999) 3273–3277; doi:10.1021/om9902232

data_1100595
_publ_section_title
;
 [5-5]Bitrovacene,
 (\m-\h^5^:\h^5^-Fulvalenediyl)bis[(\h^7^-cycloheptatrienyl)vanadium]:
 Synthesis, Structure, and Intermetallic Communication
;
_journal_coden_ASTM              ORGND7
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3273
_journal_page_last               3277
_journal_paper_doi               10.1021/om9902232
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C24 H22 V2'
_space_group_IT_number           14
_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
_cell_angle_beta                 102.25(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.447(2)
_cell_length_b                   8.0890(12)
_cell_length_c                   10.911(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1100595
[5-5]Bitrovacene, (μ-η^5^:η^5^-Fulvalenediyl)bis[(η^7^-cycloheptatrienyl)vanadium]: Synthesis, Structure, and Intermetallic Communication
Elschenbroich, Christoph; Schiemann, Olav; Burghaus, Olaf; Harms, Klaus; Pebler, Jürgen; Organometallics 18 (1999) 3273–3277; doi:10.1021/om9902232

data_1100596
_publ_section_title
;
 [5-5]Bitrovacene,
 (\m-\h^5^:\h^5^-Fulvalenediyl)bis[(\h^7^-cycloheptatrienyl)vanadium]:
 Synthesis, Structure, and Intermetallic Communication
;
_journal_coden_ASTM              ORGND7
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3273
_journal_page_last               3277
_journal_paper_doi               10.1021/om9902232
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C18 H16 V'
_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                 97.53(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.768(3)
_cell_length_b                   7.851(2)
_cell_length_c                   16.189(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C18 H16 V1'
_cod_database_code               1100596
Phosphaniminato-Komplexe Seltener Erden. Synthese und Kristallstrukturen von [M~2~(C~5~H~5~)~3~(NPPh~3~)~3~] · 3 C~7~H~8~ mit M = Y, Dy und Er. Magnetische Eigenschaften von [Dy~2~(C~5~H~5~)~3~(NPPh~3~)~3~] · 3 C~7~H~8~
Anfang, S.; Harms, K.; Weller, F.; Borgmeier, O.; Lueken, H.; Schilder, H.; Dehnicke, K.; Zeitschrift fuer Anorganische und Allgemeine Chemie 624 (1998) 159–166; doi:10.1002/(sici)1521-3749(199801)624:1<159::aid-zaac159>3.0.co;2-z

data_1100597
_publ_section_title
;
 Phosphaniminato-Komplexe Seltener Erden. Synthese und Kristallstrukturen
 von [M~2~(C~5~H~5~)~3~(NPPh~3~)~3~] &#x00B7; 3 C~7~H~8~ mit M = Y, Dy und Er.
 Magnetische Eigenschaften von
 [Dy~2~(C~5~H~5~)~3~(NPPh~3~)~3~] &#x00B7; 3 C~7~H~8~
;
_journal_coden_ASTM              ZAACAB
_journal_issue                   1
_journal_name_full
;
 Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              159
_journal_page_last               166
_journal_paper_doi
10.1002/(sici)1521-3749(199801)624:1<159::aid-zaac159>3.0.co;2-z
_journal_volume                  624
_journal_year                    1998
_chemical_formula_sum            'C90 H84 N3 P3 Y2'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.372(6)
_cell_length_b                   19.889(4)
_cell_length_c                   28.579(6)
_cod_database_code               1100597
Phosphaniminato-Komplexe Seltener Erden. Synthese und Kristallstrukturen von [M~2~(C~5~H~5~)~3~(NPPh~3~)~3~] · 3 C~7~H~8~ mit M = Y, Dy und Er. Magnetische Eigenschaften von [Dy~2~(C~5~H~5~)~3~(NPPh~3~)~3~] · 3 C~7~H~8~
Anfang, S.; Harms, K.; Weller, F.; Borgmeier, O.; Lueken, H.; Schilder, H.; Dehnicke, K.; Zeitschrift fuer Anorganische und Allgemeine Chemie 624 (1998) 159–166; doi:10.1002/(sici)1521-3749(199801)624:1<159::aid-zaac159>3.0.co;2-z

data_1100598
_publ_section_title
;
 Phosphaniminato-Komplexe Seltener Erden. Synthese und Kristallstrukturen
 von [M~2~(C~5~H~5~)~3~(NPPh~3~)~3~] &#x00B7; 3 C~7~H~8~ mit M = Y, Dy und Er.
 Magnetische Eigenschaften von
 [Dy~2~(C~5~H~5~)~3~(NPPh~3~)~3~] &#x00B7; 3 C~7~H~8~
;
_journal_coden_ASTM              ZAACAB
_journal_issue                   1
_journal_name_full
;
 Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              159
_journal_page_last               166
_journal_paper_doi
10.1002/(sici)1521-3749(199801)624:1<159::aid-zaac159>3.0.co;2-z
_journal_volume                  624
_journal_year                    1998
_chemical_formula_sum            'C90 H84 Dy2 N3 P3'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.350(3)
_cell_length_b                   19.872(2)
_cell_length_c                   28.578(4)
_cod_database_code               1100598
Phosphaniminato-Komplexe Seltener Erden. Synthese und Kristallstrukturen von [M~2~(C~5~H~5~)~3~(NPPh~3~)~3~] · 3 C~7~H~8~ mit M = Y, Dy und Er. Magnetische Eigenschaften von [Dy~2~(C~5~H~5~)~3~(NPPh~3~)~3~] · 3 C~7~H~8~
Anfang, S.; Harms, K.; Weller, F.; Borgmeier, O.; Lueken, H.; Schilder, H.; Dehnicke, K.; Zeitschrift fuer Anorganische und Allgemeine Chemie 624 (1998) 159–166; doi:10.1002/(sici)1521-3749(199801)624:1<159::aid-zaac159>3.0.co;2-z

data_1100599
_publ_section_title
;
 Phosphaniminato-Komplexe Seltener Erden. Synthese und Kristallstrukturen
 von [M~2~(C~5~H~5~)~3~(NPPh~3~)~3~] &#x00B7; 3 C~7~H~8~ mit M = Y, Dy und Er.
 Magnetische Eigenschaften von
 [Dy~2~(C~5~H~5~)~3~(NPPh~3~)~3~] &#x00B7; 3 C~7~H~8~
;
_journal_coden_ASTM              ZAACAB
_journal_issue                   1
_journal_name_full
;
 Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              159
_journal_page_last               166
_journal_paper_doi
10.1002/(sici)1521-3749(199801)624:1<159::aid-zaac159>3.0.co;2-z
_journal_volume                  624
_journal_year                    1998
_chemical_formula_sum            'C90 H84 Er2 N3 P3'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.333(7)
_cell_length_b                   19.811(8)
_cell_length_c                   28.511(8)
_cod_database_code               1100599
Heterocubane Phosphoraniminato Complexes of Cadmium
Harms, Klaus; Merle, Jan; Maichle-Mössmer, Cäciliä; Massa, Werner; Krieger, Matthias; Inorganic Chemistry 37 (1998) 1099–1104; doi:10.1021/ic9710364

data_1100600
_publ_section_title
;
 Heterocubane Phosphoraniminato Complexes of Cadmium
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1099
_journal_page_last               1104
_journal_paper_doi               10.1021/ic9710364
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C25 H62 Cd4 Cl6 N4 P4'
_chemical_formula_weight         1204.97
_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                 90.57(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.007(3)
_cell_length_b                   10.988(3)
_cell_length_c                   18.528(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      15
_cell_volume                     2240.8(9)
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_all   1.331
_refine_ls_goodness_of_fit_obs   1.337
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7459
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.331
_refine_ls_restrained_S_obs      1.337
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_obs          0.0579
_refine_ls_shift/esd_max         -0.028
_refine_ls_shift/esd_mean        0.001
_refine_ls_wR_factor_all         0.1431
_refine_ls_wR_factor_obs         0.1429
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1100600
Heterocubane Phosphoraniminato Complexes of Cadmium
Harms, Klaus; Merle, Jan; Maichle-Mössmer, Cäciliä; Massa, Werner; Krieger, Matthias; Inorganic Chemistry 37 (1998) 1099–1104; doi:10.1021/ic9710364

data_1100601
_publ_section_title
;
 Heterocubane Phosphoraniminato Complexes of Cadmium
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1099
_journal_page_last               1104
_journal_paper_doi               10.1021/ic9710364
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C38 H76 Br4 Cd4 N4 P4'
_chemical_formula_weight         1482.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 116.654(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.601(3)
_cell_length_b                   11.942(2)
_cell_length_c                   23.550(3)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     5429.4(14)
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_refine_ls_extinction_coef       0.00012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.142
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6223
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.022
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_obs          0.0654
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1138
_refine_ls_wR_factor_obs         0.0912
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1100601