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_7001207
_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            'C72 H56 F10 Fe2 P2 Pt2'
_chemical_formula_weight         1674.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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             2009-01-27T17:11:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.731(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0670(2)
_cell_length_b                   29.7506(5)
_cell_length_c                   15.0209(3)
_cell_measurement_reflns_used    10954
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      27.5504
_cell_measurement_theta_min      2.7128
_cell_volume                     6272.95(19)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
(compiled Feb 28 2008,12:10:31)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
(compiled Feb 28 2008,12:10:31)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
(compiled Feb 28 2008,12:10:31)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 16.399
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '90-92 mm CCD Sapphire on k-goniometer'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_UB_11      0.0195187809
_diffrn_orient_matrix_UB_12      -0.016622172
_diffrn_orient_matrix_UB_13      -0.0271483126
_diffrn_orient_matrix_UB_21      -0.0435905254
_diffrn_orient_matrix_UB_22      -0.0010971507
_diffrn_orient_matrix_UB_23      -0.0263247737
_diffrn_orient_matrix_UB_31      0.0162764601
_diffrn_orient_matrix_UB_32      0.0169874079
_diffrn_orient_matrix_UB_33      -0.028282945
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.1341
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52667
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    5.023
_exptl_absorpt_correction_T_max  1.0583
_exptl_absorpt_correction_T_min  0.9335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.19 (release 28-02-2008 CrysAlis171 .NET)
(compiled Feb 28 2008,12:10:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.373
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.739
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         12354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.739
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.042
_refine_ls_wR_factor_ref         0.0457
_reflns_number_gt                7348
_reflns_number_total             12354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822171e.txt
_cod_data_source_block           complex10c
_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_database_code               7001207