Chlorido[6-phenyl-4-(<i>p</i>-tolyl)-2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>']platinum(II)
Lu, Hong Bo; Lv, Guo Qiang; Zuo, Jin Lin; Yang, Jia Xiang; Acta Crystallographica Section E 64 (2008) m1013–; doi:10.1107/S1600536808020473

data_2218961
_publ_section_title
Chlorido[6-phenyl-4-(<i>p</i>-tolyl)-2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>']platinum(II)
_journal_coeditor_code           CV2424
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1013
_journal_paper_doi               10.1107/S1600536808020473
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Pt (C23 H17 N2) Cl]'
_chemical_formula_moiety         'C23 H17 Cl N2 Pt'
_chemical_formula_sum            'C23 H17 Cl N2 Pt'
_chemical_formula_weight         551.92
_chemical_name_systematic
;
Chlorido[6-phenyl-4-(<i>p</i>-tolyl)-2,2'-bipyridyl-\k^2^N,N']platinum(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 102.551(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   7.379(5)
_cell_length_b                   18.066(5)
_cell_length_c                   14.222(5)
_cell_measurement_temperature    298(2)
_cell_volume                     1850.6(15)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX area-dectector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14983
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.736
_exptl_absorpt_correction_T_max  0.3068
_exptl_absorpt_correction_T_min  0.1129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.908
_refine_diff_density_min         -0.647
_refine_ls_abs_structure_details 'Flack (1983), 3598 Friedel pairs'
_refine_ls_abs_structure_Flack   0.001(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.719
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8028
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.719
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0378
_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^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                6615
_reflns_number_total             8028
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2424.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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_sg_symbol_H-M      'P 21'
_cod_database_code               2218961
_cod_database_fobs_code          2218961