Platinum complexes having redox-active PPh2CCFc and/or CCFc as terminal or bridging ligands
Díez, Álvaro; Lalinde, Elena; Teresa Moreno, M.; Sánchez, Sergio; Dalton Transactions  (2009) 3434–3446; doi:10.1039/b822171e

data_7001204
_publ_section_title
;
 Platinum complexes having redox-active PPh2C&#xE002;CFc and/or
 C&#xE002;CFc as terminal or bridging ligands
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3434
_journal_page_last               3446
_journal_paper_doi               10.1039/b822171e
_journal_year                    2009
_chemical_formula_sum            'C74 H42 Cl4 F20 Fe2 P2 Pt2'
_chemical_formula_weight         2016.7
_chemical_name_common            s50
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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             2009-02-02T11:46:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 112.4820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5130(7)
_cell_length_b                   12.8900(3)
_cell_length_c                   25.7752(8)
_cell_measurement_reflns_used    16348
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.86
_cell_volume                     6911.3(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0136553
_diffrn_orient_matrix_UB_12      0.0640309
_diffrn_orient_matrix_UB_13      -0.0143701
_diffrn_orient_matrix_UB_21      0.0431759
_diffrn_orient_matrix_UB_22      -0.0039492
_diffrn_orient_matrix_UB_23      0.0313651
_diffrn_orient_matrix_UB_31      0.0161346
_diffrn_orient_matrix_UB_32      -0.0436237
_diffrn_orient_matrix_UB_33      -0.0239319
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13582
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    4.747
_exptl_absorpt_correction_T_max  0.436
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.175
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     946
_refine_ls_number_reflns         13582
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+43.9723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                11771
_reflns_number_total             13582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822171e.txt
_cod_data_source_block           complex9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7001204