Rhenium-(III) and -(V) hydride complexes with modified poly(pyrazolyl)borates
Paulo, António; Ascenso, José; Domingos, Ângela; Galvão, Adelino; Santos, Isabel; Journal of the Chemical Society, Dalton Transactions  (1999) 1293–; doi:10.1039/a901410a

data_7027328
_publ_section_title
;
 Rhenium-(III) and -(V) hydride complexes with modified
 poly(pyrazolyl)borates
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1293
_journal_paper_doi               10.1039/a901410a
_journal_year                    1999
_chemical_formula_sum            'C34 H37 B2 Cl2 N4 O4 Re'
_chemical_formula_weight         844.40
_space_group_IT_number           2
_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
_cell_angle_alpha                100.639(7)
_cell_angle_beta                 100.376(8)
_cell_angle_gamma                108.309(7)
_cell_formula_units_Z            2
_cell_length_a                   11.2740(10)
_cell_length_b                   13.0070(10)
_cell_length_c                   13.3500(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1766.1(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8934
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    3.634
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             840
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         8104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_obs          0.0347
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+1.7336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0838
_refine_ls_wR_factor_obs         0.0736
_reflns_number_observed          7250
_reflns_number_total             8504
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901410asup1.cif
_cod_data_source_block           reniofenilb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+1.7336P] 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^)+(0.0376P)^2^+1.7336P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1766.1(2)
_cod_database_code               7027328