Syntheses, Spectra, and Structures of (Diphosphine)platinum(II) Carbonate Complexes
Mark A. Andrews; George L. Gould; Wim T. Klooster; Kristina S. Koenig; Eric J. Voss; Inorganic Chemistry 35 (1996) 5478–5483; doi:10.1021/ic9603159

data_4323901
_publ_contact_author
;     Dr Mark A. Andrews
      Chemistry Department
      Brookhaven National Laboratory
      Upton, NY 11973-5000
      USA
;
_publ_contact_author_email       maa@bnl.gov
_publ_contact_author_fax         '516 344 5815'
_publ_contact_author_phone       '516 344 4347'
_publ_section_title
;
 Syntheses, Spectra, and Structures of (Diphosphine)platinum(II) Carbonate
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5478
_journal_page_last               5483
_journal_paper_doi               10.1021/ic9603159
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C29 H28 Cl2 O3 P2 Pt'
_chemical_formula_weight         752.497
_chemical_name_systematic
; 
(dppp)Pt(CO3) dichloromethane
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.58(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.744(2)
_cell_length_b                   15.526(3)
_cell_length_c                   15.866(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2834.1(9)
_computing_cell_refinement       'CAD-4 package'
_computing_data_collection       'CAD-4 package'
_computing_data_reduction        MOLEN
_computing_structure_refinement  POP
_computing_structure_solution    'MITHRIL, SHELX76'
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Molybdinum K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5428
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.538
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .912
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      yes
_exptl_crystal_density_method    calculated
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         '1 % of maximum'
_refine_diff_density_min         '1 % of maximum'
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.342
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2552
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0714
_refine_ls_shift/esd_max         .01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(s^2(F)+0.0004F^2)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0586
_reflns_number_observed          2552
_reflns_number_total             4957
_reflns_observed_criterion       >3sigma
_cod_data_source_file            ic9603159_1.cif
_cod_data_source_block           PtCO3s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(s^2(F)+0.0004F^2)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(s^2(F)+0.0004F^2)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2834.1(8)
_cod_database_code               4323901