Coordination of Tetrakis(pyrazolyl)borate in Rhenium Complexes Containing the [ReVO]3+ Core
António Paulo; Ângela Domingos; Isabel Santos; Inorganic Chemistry 35 (1996) 1798–1807; doi:10.1021/ic950972l

data_4324055
_publ_section_title
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 Coordination of Tetrakis(pyrazolyl)borate in Rhenium Complexes Containing
 the [ReVO]3+ Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1798
_journal_page_last               1807
_journal_paper_doi               10.1021/ic950972l
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C18 H22 B N8 O4 Re'
_chemical_formula_weight         611.45
_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'
_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                 91.79(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.862(1)
_cell_length_b                   14.152(2)
_cell_length_c                   19.975(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      12.0
_cell_volume                     2221.4(5)
_computing_cell_refinement       'CAD4 (Enraf-Nonius, 1977)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'MOLEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)  '
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer '
_diffrn_measurement_method       '\w/2\q scans '
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5736
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.513
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            pink-red
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1192
_refine_diff_density_max         1.898
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.123
_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.264
_refine_ls_restrained_S_obs      1.153
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_obs          0.0357
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+14.5385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1013
_refine_ls_wR_factor_obs         0.0782
_reflns_number_observed          3915
_reflns_number_total             5357
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic950972l_1.cif
_cod_data_source_block           C18H22BN8O4Re
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+14.5385P] 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^)+(0.0155P)^2^+14.5385P] 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               4324055