Structural evidence for the facile chelate-ring opening reactions of novel platinum(II)‒pyridine carboxamide complexes
Junyong Zhang; Qin Liu; Chunying Duan; Ying Shao; Jian Ding; Zehong Miao; Xiao-Zeng You; Zijian Guo; J. Chem. Soc., Dalton Trans.  (2002) 591–597; doi:10.1039/b108378n

data_7011168
_publ_section_title
;
 Structural evidence for the facile chelate-ring opening reactions of
 novel platinum(II)--pyridine carboxamide complexes
;
_journal_issue                   4
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              591
_journal_page_last               597
_journal_paper_doi               10.1039/b108378n
_journal_year                    2002
_chemical_formula_sum            'C26 H23 Cl N4 O2 Pt'
_chemical_formula_weight         654.02
_chemical_name_systematic
; 
? 
;
_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                90.00
_cell_angle_beta                 96.82(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.459(5)
_cell_length_b                   13.394(5)
_cell_length_c                   10.898(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.50
_cell_measurement_theta_min      3.56
_cell_volume                     1370.9(11)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius 1990)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius 1990)'
_computing_data_reduction        'CAD-4 Software (Enraf-Nonius 1990)'
_computing_molecular_graphics    'Siemens SHELXTL (Siemens, 1995)'
_computing_publication_material  'Siemens SHELXTL (Siemens, 1995)'
_computing_structure_refinement  'Siemens SHELXTL (Siemens, 1995)'
_computing_structure_solution    'Siemens SHELXTL (Siemens, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CAD 4'
_diffrn_measurement_method       '\w scans'
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2675
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        3.60
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.621
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North, et.al, 1984)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.792
_exptl_crystal_density_meas      0.823
_exptl_crystal_density_method    'Buoyancy  method'
_exptl_crystal_description       prism
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2517
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0996P)^2^+1.6747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                2161
_reflns_number_total             2517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108378n.txt
_cod_data_source_block           2
_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 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7011168