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_7001206
_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            'C40 H27 F10 Fe P Pt S'
_chemical_formula_weight         1011.59
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
?
;
_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_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             2009-01-22T18:24:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                78.501(2)
_cell_angle_beta                 81.325(2)
_cell_angle_gamma                69.772(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7286(3)
_cell_length_b                   11.8603(5)
_cell_length_c                   17.0124(7)
_cell_measurement_reflns_used    5745
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      4.09
_cell_volume                     1797.75(12)
_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 0.921
_diffrn_measured_fraction_theta_max 0.921
_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      -0.0725198
_diffrn_orient_matrix_UB_12      0.0363372
_diffrn_orient_matrix_UB_13      -0.0414743
_diffrn_orient_matrix_UB_21      0.0795962
_diffrn_orient_matrix_UB_22      -0.029804
_diffrn_orient_matrix_UB_23      -0.0428859
_diffrn_orient_matrix_UB_31      -0.022397
_diffrn_orient_matrix_UB_32      -0.077937
_diffrn_orient_matrix_UB_33      0.0082238
_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     0.0416
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6511
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    4.475
_exptl_absorpt_correction_T_max  0.4745
_exptl_absorpt_correction_T_min  0.2221
_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            Orange
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.101
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0508P)^2^+4.7288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                5733
_reflns_number_total             6511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822171e.txt
_cod_data_source_block           complex3
_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 
;
_cod_database_code               7001206