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_7001205
_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            'C61.5 H44 Cl3 F10 Fe2 P2 Pt'
_chemical_formula_weight         1448.05
_chemical_name_common            s51
_chemical_name_systematic
;
?
;
_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'
_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             2008-02-21T16:37:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.8790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.2877(6)
_cell_length_b                   11.0269(2)
_cell_length_c                   23.3719(7)
_cell_measurement_reflns_used    9296
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.21
_cell_volume                     5987.9(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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      -0.0302708
_diffrn_orient_matrix_UB_12      -0.020273
_diffrn_orient_matrix_UB_13      -0.0309132
_diffrn_orient_matrix_UB_21      -0.0305661
_diffrn_orient_matrix_UB_22      0.0162472
_diffrn_orient_matrix_UB_23      0.0270702
_diffrn_orient_matrix_UB_31      -0.0013473
_diffrn_orient_matrix_UB_32      0.0868863
_diffrn_orient_matrix_UB_33      -0.0122749
_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     0.0437
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5667
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    2.928
_exptl_absorpt_correction_T_max  0.8598
_exptl_absorpt_correction_T_min  0.4911
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.789
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5667
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+54.6989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                4555
_reflns_number_total             5667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822171e.txt
_cod_data_source_block           complex2
_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_formula_sum        'C61.50 H44 Cl3 F10 Fe2 P2 Pt'
_cod_database_code               7001205