Synthesis and Characterization of {Re(CO)3}4-n{PtMe3}n(OH)4, (n= 1-3). A Set of Heterobimetallic Hydroxy Cubane Complexes
Udo Brand; Chris A. Wright; John R. Shapley; Inorganic Chemistry 38 (1999) 5910–5912; doi:10.1021/ic9906914

data_4322519
_publ_section_title
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 Synthesis and Characterization of {Re(CO)3}4-n{PtMe3}n(OH)4, (n= 1-3). A
 Set of Heterobimetallic Hydroxy Cubane Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5910
_journal_page_last               5912
_journal_paper_doi               10.1021/ic9906914
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C16 H41 O8 Pt3 Re'
_chemical_formula_weight         1132.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.222(2)
_cell_length_b                   10.177(2)
_cell_length_c                   27.976(6)
_cell_measurement_temperature    198(2)
_cell_volume                     2625.6(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0902
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            17030
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    20.561
_exptl_absorpt_correction_T_max  0.120149
_exptl_absorpt_correction_T_min  0.019659
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.866
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic_c
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.56
_refine_diff_density_max         4.831
_refine_diff_density_min         -3.635
_refine_diff_density_rms         0.446
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(3)
_refine_ls_extinction_coef       0.00142(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.103
_refine_ls_goodness_of_fit_obs   1.197
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         6275
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.102
_refine_ls_restrained_S_obs      1.195
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_obs          0.0510
_refine_ls_shift/esd_max         0.117
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1198
_refine_ls_wR_factor_obs         0.1186
_reflns_number_observed          5243
_reflns_number_total             6275
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9906914_2.cif
_cod_data_source_block           RePt3
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.0000P] 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^)+(0.0534P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2625.7(9)
_cod_database_code               4322519