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_7027329
_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            'C30 H39 B N4 O P Re'
_chemical_formula_weight         699.63
_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                107.354(7)
_cell_angle_beta                 91.229(5)
_cell_angle_gamma                100.002(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8554(7)
_cell_length_b                   11.0350(10)
_cell_length_c                   14.868(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1515.3(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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6841
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    4.091
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             700
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   0.975
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_restrained_S_obs      0.975
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_obs          0.0286
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.6832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0944
_refine_ls_wR_factor_obs         0.0703
_reflns_number_observed          5316
_reflns_number_total             6579
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901410asup1.cif
_cod_data_source_block           newrehb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.6832P] 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^)+(0.0495P)^2^+0.6832P] 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               7027329