Two Forms of Bromo(cycloheptatrienylidene)bis(triphenylphosphine)platinum(II)
Klosin, J.; Jones, W. M.; Abboud, K. A.; Acta Crystallographica Section C 52 (1996) 1101–1104; doi:10.1107/S010827019501016X

data_2004925
_publ_section_title
;
 Two Forms of
 Bromo(cycloheptatrienylidene)bis(triphenylphosphine)platinum(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1101
_journal_page_last               1104
_journal_paper_doi               10.1107/S010827019501016X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'Pt Br (C7 H6)(C18 H15 P)2] B F4 , C D2 Cl2 , C4 D8 O'
_chemical_formula_moiety
'C43 H36 Br P2 Pt , B F4 , C D2 Cl2 , C4 D8 O'
_chemical_formula_sum            'C48 H36 B Br Cl2 D10 F4 O P2 Pt'
_chemical_formula_weight         1143.5
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.95(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.360(2)
_cell_length_b                   35.845(5)
_cell_length_c                   11.495(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     4680.1(13)
_diffrn_measurement_device       'Seimens P3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8618
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    4.09
_exptl_absorpt_correction_T_max  0.409
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       block
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.1
_refine_diff_density_min         -0.9
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.57
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     482
_refine_ls_number_reflns         5090
_refine_ls_R_factor_obs          0.0509
_refine_ls_shift/esd_max         0.01
_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         0.0578
_reflns_number_observed          5090
_reflns_number_total             8034
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            sz1018.cif
_cod_data_source_block           I
_cod_depositor_comments
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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        4680.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004925