C−H Activation Induced by Water. Monocyclometalated to Dicyclometalated: C∧N∧C Tridentate Platinum Complexes
Cave, Gareth W. V.; Fanizzi, Francesco P.; Deeth, Robert J.; Errington, William; Rourke, Jonathan P.; Organometallics 19 (2000) 1355–; doi:10.1021/om9910423

data_4077725
_publ_section_title
;
 C&#x2212;H Activation Induced by Water. Monocyclometalated to
 Dicyclometalated:&#x00A0; C&#x2227;N&#x2227;C Tridentate Platinum
 Complexes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1355
_journal_paper_doi               10.1021/om9910423
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C62 H64 Cl2 N2 O2 Pt2'
_chemical_formula_weight         1330.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8902(15)
_cell_length_b                   34.532(2)
_cell_length_c                   7.5473(6)
_cell_measurement_reflns_used    5930
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      1.53
_cell_volume                     5444.5(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXL/PC (Sheldrick, 1994)'
_computing_publication_material  'SHELXL/PC (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Siemens SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1467
_diffrn_reflns_av_sigmaI/netI    0.1668
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            23017
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.276
_exptl_absorpt_correction_T_max  0.8167
_exptl_absorpt_correction_T_min  0.3408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.768
_refine_diff_density_min         -2.620
_refine_diff_density_rms         0.252
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7562
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0823
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3''
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.2016
_reflns_number_gt                4583
_reflns_number_total             7562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9910423.cif
_cod_data_source_block           g243
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               4077725