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_7027330
_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            'C44 H44 B N4 O2 P2 Re'
_chemical_formula_weight         919.78
_chemical_name_systematic
; 
 ? 
;
_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                96.65(2)
_cell_angle_beta                 100.20(2)
_cell_angle_gamma                115.54(2)
_cell_formula_units_Z            2
_cell_length_a                   11.625(2)
_cell_length_b                   12.683(3)
_cell_length_c                   15.885(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2030.6(9)
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6692
_diffrn_reflns_theta_max         24.02
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    3.113
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             924
_refine_diff_density_max         4.669
_refine_diff_density_min         -3.152
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.123
_refine_ls_goodness_of_fit_obs   1.127
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_restrained_S_obs      1.127
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_obs          0.0618
_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^)+(0.1232P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1845
_refine_ls_wR_factor_obs         0.1560
_reflns_number_observed          5498
_reflns_number_total             6370
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901410asup1.cif
_cod_data_source_block           rehp2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1232P)^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^)+(0.1232P)^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 
;
_cod_original_cell_volume        2030.6(8)
_cod_database_code               7027330