Linear and Bent M(μ-CN)Pt(μ-CN)M Chains: Probes for Remote Metal-Metal Interactions
Guy N. Richardson; Udo Brand; Heinrich Vahrenkamp; Inorganic Chemistry 38 (1999) 3070–3079; doi:10.1021/ic981384l

data_4322108
_publ_section_title
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 Linear and Bent M(\m-CN)Pt(\m-CN)M Chains: Probes for Remote Metal-Metal
 Interactions
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3070
_journal_page_last               3079
_journal_paper_doi               10.1021/ic981384l
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum
'C74.5 H68 Cl0.275 F10.35 Fe2 N4 O0.5 P4 Pt Sb1.725'
_chemical_formula_weight         1874.45
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                88.43(3)
_cell_angle_beta                 84.34(3)
_cell_angle_gamma                72.83(3)
_cell_formula_units_Z            4
_cell_length_a                   14.796(3)
_cell_length_b                   18.158(4)
_cell_length_c                   32.363(6)
_cell_measurement_temperature    223(2)
_cell_volume                     8267(3)
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'phi-mode, oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.1044
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            53881
_diffrn_reflns_theta_full        24.14
_diffrn_reflns_theta_max         24.14
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.699
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3647
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         6.958
_refine_diff_density_min         -2.365
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1748
_refine_ls_number_reflns         24688
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.401
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1904P)^2^+42.3343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2588
_refine_ls_wR_factor_ref         0.2855
_reflns_number_gt                16940
_reflns_number_total             24688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic981384l_4.cif
_cod_data_source_block           g14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1904P)^2^+42.3343P] where P=(Fo^2^+2Fc^2^)/3'
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^(Fo^2^)+(0.1904P)^2^+42.3343P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322108