Platinum Complexes of Alkynyl-Substituted Dimethyldihydropyrenes
Zhang, Pengrong; Berg, David J.; Mitchell, Reginald H.; Oliver, Allen; Patrick, Brian; Organometallics 31 (2012) 8121–; doi:10.1021/om3007008

data_4079358
_publ_section_title
;
 Platinum Complexes of Alkynyl-Substituted Dimethyldihydropyrenes
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              8121
_journal_paper_doi               10.1021/om3007008
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C104 H104 P2 Pt'
_chemical_formula_weight         1610.90
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.428(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6482(7)
_cell_length_b                   23.2366(10)
_cell_length_c                   24.2319(11)
_cell_measurement_reflns_used    6853
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.82
_cell_measurement_theta_min      2.25
_cell_volume                     8795.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5746
_diffrn_reflns_theta_full        22.61
_diffrn_reflns_theta_max         22.61
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         1.355
_refine_diff_density_min         -4.198
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5746
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+116.6627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                4992
_reflns_number_total             5746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3007008_si_008.cif
_cod_data_source_block           db004
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4079358