Spin-state tuning at pseudotetrahedral d(7) ions: examining the structural and magnetic phenomena of four-coordinate [BP3]CoII-X systems.
Jenkins, David M.; Peters, Jonas C.; Journal of the American Chemical Society 127 (2005) 7148–7165; doi:10.1021/ja045310m

data_4129237
_publ_section_title
;
 Spin-state tuning at pseudotetrahedral d(7) ions: examining the
 structural and magnetic phenomena of four-coordinate [BP3]CoII-X systems.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7148
_journal_page_last               7165
_journal_paper_doi               10.1021/ja045310m
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C45 H68 B Co P3 S Si'
_chemical_formula_weight         831.79
_chemical_name_common            '[PhBPiPr3]CoSSiPh3'
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3161(4)
_cell_length_b                   14.4678(6)
_cell_length_c                   29.9630(13)
_cell_measurement_reflns_used    7178
_cell_measurement_temperature    100
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_cell_volume                     4472.0(3)
_computing_cell_refinement       'SMART v5.054'
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_computing_molecular_graphics    'Diamond v2.1'
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_diffrn_reflns_av_R_equivalents  0.0662
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_theta_full        36.04
_diffrn_reflns_theta_max         36.04
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 604
_exptl_absorpt_coefficient_mu    0.595
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.43
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_refine_diff_density_max         1.699
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     1/\s^2^(Fo^2^)
_refine_ls_weighting_scheme      \s
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                15879
_reflns_number_total             19688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja045310msi20050202_055548.cif
_cod_data_source_block           dmj52
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4129237