C−O Coupling of LPtIVMe(OH)X Complexes in Water (X =18OH, OH, OMe; L = di(2-pyridyl)methane sulfonate)
Khusnutdinova, Julia R.; Zavalij, Peter Y.; Vedernikov, Andrei N.; Organometallics 26 (2007) 3466–; doi:10.1021/om070165h

data_4073198
_publ_section_title
;
 C&#x2212;O Coupling of LPtIVMe(OH)X Complexes in Water (X =18OH, OH, OMe;
 L = di(2-pyridyl)methane sulfonate)
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3466
_journal_paper_doi               10.1021/om070165h
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C13 H16 N2 O5 Pt S, C H4 O'
_chemical_formula_sum            'C14 H20 N2 O6 Pt S'
_chemical_formula_weight         539.47
_chemical_name_common            Pt-complex
_chemical_name_systematic
;
Pt-complex methanolate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.501(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.457(3)
_cell_length_b                   24.941(9)
_cell_length_c                   8.718(3)
_cell_measurement_reflns_used    3276
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      2.5
_cell_volume                     1753.7(11)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      606,434,230
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0321743
_diffrn_orient_matrix_UB_12      0.0377004
_diffrn_orient_matrix_UB_13      -0.0157140
_diffrn_orient_matrix_UB_21      0.0765460
_diffrn_orient_matrix_UB_22      0.0005687
_diffrn_orient_matrix_UB_23      0.1126474
_diffrn_orient_matrix_UB_31      0.0921826
_diffrn_orient_matrix_UB_32      -0.0137009
_diffrn_orient_matrix_UB_33      -0.0393214
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8399
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.53
_diffrn_source_current           20
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    8.152
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_id
'Vedernikov/Khusnutdinova Pt-complex: BF4 CH3OH H2O ac ether'
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.045
_refine_diff_density_max         2.158
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3072
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.03P)^2^+9.6P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                2455
_reflns_number_total             3072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070165hsi20070222_055942.cif
_cod_data_source_block           1320
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4073198
_diffrn_measurement_total_frames-ccd 1270
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.958
_diffrn_measurement_frame_time-ccd 53
_diffrn_measurement_total_time-ccd 21.22
_diffrn_measurement_frame_size-ccd 512