Synthesis and structure of [Fc(RO)PS2]? complexes
Gray, Ian P.; Milton, Heather L.; Slawin, Alexandra M. Z.; Woollins, J. Derek; Dalton Transactions  (2003) 3450–; doi:10.1039/b306387a

data_7013314
_publ_section_title
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 Synthesis and structure of [Fc(RO)PS2]? complexes
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_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3450
_journal_paper_doi               10.1039/b306387a
_journal_year                    2003
_chemical_formula_moiety         'C32 H34 Fe2 N2 Ni O2 P2 S4'
_chemical_formula_sum            'C32 H34 Fe2 N2 Ni O2 P2 S4'
_chemical_formula_weight         839.20
_chemical_name_systematic
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?
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_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.057(7)
_cell_angle_beta                 81.897(8)
_cell_angle_gamma                81.189(7)
_cell_formula_units_Z            4
_cell_length_a                   10.228(4)
_cell_length_b                   17.911(6)
_cell_length_c                   20.774(8)
_cell_measurement_reflns_used    172
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      168
_cell_measurement_theta_min      12
_cell_volume                     3449(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2986
_diffrn_reflns_av_sigmaI/netI    0.4990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20959
_diffrn_reflns_theta_full        25.53
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.649299
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow/green
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .01
_refine_diff_density_max         2.161
_refine_diff_density_min         -1.320
_refine_diff_density_rms         0.313
_refine_ls_extinction_coef       0.00000(16)
_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_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         12458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.4242
_refine_ls_R_factor_gt           0.2472
_refine_ls_shift/su_max          0.727
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0164P)^2^+631.4587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4585
_refine_ls_wR_factor_ref         0.5366
_reflns_number_gt                4175
_reflns_number_total             12458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306387a.txt
_cod_data_source_block           3MPY2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013314