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_4064189
_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            'C77 H60 Cl2 N4 O3 Pt4'
_chemical_formula_weight         1940.55
_chemical_name_common            ad215
_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      2.4
_audit_creation_date             2010-01-15T13:07:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.5130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5840(2)
_cell_length_b                   17.9380(2)
_cell_length_c                   20.8780(3)
_cell_measurement_reflns_used    15219
_cell_measurement_temperature    173.0(10)
_cell_volume                     6244.59(14)
_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 19'
_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 Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0432991
_diffrn_orient_matrix_UB_12      -0.0145344
_diffrn_orient_matrix_UB_13      0.0422759
_diffrn_orient_matrix_UB_21      -0.0408934
_diffrn_orient_matrix_UB_22      -0.0237072
_diffrn_orient_matrix_UB_23      0.0175694
_diffrn_orient_matrix_UB_31      0.0070399
_diffrn_orient_matrix_UB_32      -0.0483161
_diffrn_orient_matrix_UB_33      -0.0213381
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14237
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    9.074
_exptl_absorpt_correction_T_max  0.6353
_exptl_absorpt_correction_T_min  0.2435
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.31
_refine_diff_density_min         -1.2
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         14237
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          1.327
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.066
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                9101
_reflns_number_total             14237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101172p_si_002.cif
_cod_data_source_block           5_3(CH3)2CO
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6244.59(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4064189