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_4064188
_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            'C68.6 H60.6 Cl6.8 N4 O1.5 Pt4'
_chemical_formula_weight         1986.4996
_chemical_name_common            ad358-1
_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      2.4
_audit_creation_date             2010-10-06T10:29:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 126.5090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   48.7851(10)
_cell_length_b                   17.6611(3)
_cell_length_c                   36.0601(7)
_cell_measurement_reflns_used    43512
_cell_measurement_temperature    173.0(10)
_cell_volume                     24972.4(9)
_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, 2008)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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      -0.0059095
_diffrn_orient_matrix_UB_12      0.0047147
_diffrn_orient_matrix_UB_13      0.0221212
_diffrn_orient_matrix_UB_21      0.0069108
_diffrn_orient_matrix_UB_22      0.0544936
_diffrn_orient_matrix_UB_23      0.0050662
_diffrn_orient_matrix_UB_31      -0.0238263
_diffrn_orient_matrix_UB_32      0.0146364
_diffrn_orient_matrix_UB_33      -0.0259878
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24412
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    9.06
_exptl_absorpt_correction_T_max  0.1189
_exptl_absorpt_correction_T_min  0.0835
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Linear fit to sin(theta)/lambda - 12 parameters
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             12928
_exptl_crystal_size_max          0.675
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
platon (Spek 1995)
;
_refine_diff_density_max         1.779
_refine_diff_density_min         -1.51
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         24412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0565P)^2^+26.0219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                18078
_reflns_number_total             24412
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om101172p_si_002.cif
_cod_data_source_block           4_1.6CHCl3_1.5CH3CH2OH
_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        24972.4(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C68.6 H60.6 Cl6.8 N4 Pt4 O1.5'
_cod_database_code               4064188