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_4079354
_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_moiety         'C72 H96 O2 P2 Pt, C0.20 H0.40 Cl0.40'
_chemical_formula_sum            'C72.2 H96.4 Cl0.4 O2 P2 Pt'
_chemical_formula_weight         1267.50
_chemical_name_common            'C72 H96 O2 P2 Pt, 0.2(CH2Cl2)'
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.991(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.874(5)
_cell_length_b                   9.872(3)
_cell_length_c                   20.461(6)
_cell_measurement_reflns_used    7403
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      2.32
_cell_volume                     3413.9(17)
_computing_cell_refinement       'Bruker SAINT+ v. 6.45a'
_computing_data_collection       'Bruker SMART v. 5.630'
_computing_data_reduction        'Bruker SAINT+ v. 6.45a'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.12'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.12'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.12'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.12'
_diffrn_ambient_temperature      89(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37856
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  0.8997
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2001'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1321
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.908
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6172
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+14.2731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                4814
_reflns_number_total             6172
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om3007008_si_004.cif
_cod_data_source_block           bt851
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3413.9(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C72.20 H96.40 Cl0.40 O2 P2 Pt'
_cod_database_code               4079354