Preparation and characterisation of neutral double- and mono-alkynyl bridged diplatinum complexes†
Berenguer, Jesús R.; Forniés, Juan; Lalinde, Elena; Martín, Antonio; Serrano, Blanca; Journal of the Chemical Society, Dalton Transactions  (2001) 2926–; doi:10.1039/b104783n

data_7010872
_publ_section_title
;
 Preparation and characterisation of neutral double- and mono-alkynyl
 bridged diplatinum complexes&#x2020;
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2926
_journal_paper_doi               10.1039/b104783n
_journal_year                    2001
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C79 H54 Cl2 F10 O2 P2 Pt2 '
_chemical_formula_sum            'C79 H54 Cl2 F10 O2 P2 Pt2'
_chemical_formula_weight         3157.049
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0547(4)
_cell_length_b                   13.5278(2)
_cell_length_c                   20.3500(3)
_cell_measurement_reflns_used    6671
_cell_measurement_temperature    173
_cell_volume                     6620.32(18)
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_solution    'DIRDIF (Buerskens et al., 1992)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       KappaCCD
_diffrn_orient_matrix_type       X==UH
_diffrn_orient_matrix_UB_11      -0.02150
_diffrn_orient_matrix_UB_12      0.03390
_diffrn_orient_matrix_UB_13      0.01085
_diffrn_orient_matrix_UB_21      -0.04393
_diffrn_orient_matrix_UB_22      -0.04150
_diffrn_orient_matrix_UB_23      0.04258
_diffrn_orient_matrix_UB_31      0.02970
_diffrn_orient_matrix_UB_32      0.00792
_diffrn_orient_matrix_UB_33      0.03836
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8174
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_exptl_absorpt_coefficient_mu    4.429
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    3.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.355
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.355
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0203P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                6748
_reflns_number_total             7849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104783n.txt
_cod_data_source_block           8
_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_cell_volume        6620.3(2)
_cod_original_sg_symbol_H-M      'C 2/c         '
_cod_original_formula_sum        'C79 H54 Cl2 F10 O2 P2 Pt2 '
_cod_database_code               7010872