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_4073197
_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), (C13 H17 N2 O5 Pt S), (B F4), (C H4 O)1.625'
_chemical_formula_structural
'[(C11H9N2O3S)Pt(CH3)(OCH3)(OH)][(C11H9N2O3S)Pt(CH3)(OCH3)(OH2)](BF4)(CH3OH)1.625'
_chemical_formula_sum            'C27.625 H39.5 B F4 N4 O11.625 Pt2 S2'
_chemical_formula_weight         1154.74
_chemical_name_common            Pt-complex
_chemical_name_systematic
;
di-Pt-complex tetra-fluoroborate methanolate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                99.996(3)
_cell_angle_beta                 100.958(3)
_cell_angle_gamma                109.545(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1100(16)
_cell_length_b                   11.5756(17)
_cell_length_c                   15.568(2)
_cell_measurement_reflns_used    3720
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.2
_cell_volume                     1790.5(4)
_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 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      340,200,435,606,50
_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      0.0582511
_diffrn_orient_matrix_UB_12      0.0418034
_diffrn_orient_matrix_UB_13      0.0630285
_diffrn_orient_matrix_UB_21      -0.0260522
_diffrn_orient_matrix_UB_22      -0.0839973
_diffrn_orient_matrix_UB_23      0.0150050
_diffrn_orient_matrix_UB_31      0.0758498
_diffrn_orient_matrix_UB_32      -0.0138412
_diffrn_orient_matrix_UB_33      -0.0195975
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11831
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.57
_diffrn_source_current           25
_diffrn_source_voltage           50
_diffrn_standards_decay_%        -1.57
_exptl_absorpt_coefficient_mu    8.006
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1111
_exptl_crystal_id                'Vedern AVO6-1 crystal #2 from "rose"'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.638
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.151
_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     520
_refine_ls_number_reflns         6046
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0321
_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^)+(0.02P)^2^+7.25P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                4490
_reflns_number_total             6046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070165h-file002.cif
_cod_data_source_block           1316
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1790.5(5)
_cod_original_formula_sum        'C27.625 H39.50 B F4 N4 O11.625 Pt2 S2'
_cod_database_code               4073197
_diffrn_measurement_total_frames-ccd 1631
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.958
_diffrn_measurement_frame_time-ccd 23
_diffrn_measurement_total_time-ccd 14.71
_diffrn_measurement_frame_size-ccd 512