Remarkable Influence of the Cyclometalating Ligand on the Nuclearity and Properties of Heterobridged (μ-X)(μ-C≡CR) Platinum(II) Complexes
Berenguer, Jesús R.; Díez, Álvaro; García, Ana; Lalinde, Elena; Moreno, M. Teresa; Sánchez, Sergio; Torroba, Javier; Organometallics 30 (2011) 1646–; doi:10.1021/om101172p

data_4064187
_publ_section_title
;
 Remarkable Influence of the Cyclometalating Ligand on the Nuclearity and
 Properties of Heterobridged (\m-X)(\m-C\\tb CR) Platinum(II) Complexes
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1646
_journal_paper_doi               10.1021/om101172p
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C40.5 H34 Cl2 N2 Pt2'
_chemical_formula_weight         967.31
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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      2.4
_audit_creation_date             2010-10-27T12:24:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   41.6970(5)
_cell_length_b                   41.6970(5)
_cell_length_c                   11.0430(5)
_cell_measurement_reflns_used    69503
_cell_measurement_temperature    173.0(10)
_cell_volume                     16627.5(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0232761
_diffrn_orient_matrix_UB_12      0.0013555
_diffrn_orient_matrix_UB_13      0.0001914
_diffrn_orient_matrix_UB_21      0.0091081
_diffrn_orient_matrix_UB_22      0.0167164
_diffrn_orient_matrix_UB_23      0.0721422
_diffrn_orient_matrix_UB_31      0.0119229
_diffrn_orient_matrix_UB_32      0.0220366
_diffrn_orient_matrix_UB_33      -0.054737
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8130
_diffrn_reflns_theta_full        27.1
_diffrn_reflns_theta_max         27.1
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    7.664
_exptl_absorpt_correction_T_max  0.351
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8280
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
platon (Spek 1995)
;
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0271P)^2^+8.5939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                6219
_reflns_number_total             8130
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om101172p_si_002.cif
_cod_data_source_block           1_0.5CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4064187