The Synthesis, X-ray Crystal Structure, and Molecular Structure of Rhenium Tetra-carbonylbromidetrimethylamineisocyanoborane
Wendy C. Andersen; Daniel R. Mitchell; Kenneth J. H. Young; Xianhui Bu; Vincent M. Lynch; Hermann A. Mayer; William C. Kaska; Inorganic Chemistry 38 (1999) 1024–1027; doi:10.1021/ic980697d

data_4321807
_publ_section_title
;
 The Synthesis, X-ray Crystal Structure, and Molecular Structure of
 Rhenium Tetra-carbonylbromidetrimethylamineisocyanoborane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1024
_journal_page_last               1027
_journal_paper_doi               10.1021/ic980697d
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C4 H11 B N2'
_chemical_formula_weight         97.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                111.41
_cell_angle_beta                 96.550(10)
_cell_angle_gamma                91.120(10)
_cell_formula_units_Z            8
_cell_length_a                   5.5790(10)
_cell_length_b                   13.9180(10)
_cell_length_c                   18.737(2)
_cell_measurement_temperature    183(2)
_cell_volume                     1342.7(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(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  0.1363
_diffrn_reflns_av_sigmaI/netI    0.2668
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10019
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.059
_exptl_crystal_density_diffrn    0.969
_exptl_crystal_F_000             432
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0081(10)
_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   1.018
_refine_ls_goodness_of_fit_obs   1.374
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_restrained_S_obs      1.374
_refine_ls_R_factor_all          0.3054
_refine_ls_R_factor_obs          0.0940
_refine_ls_shift/esd_max         0.090
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1900
_refine_ls_wR_factor_obs         0.1146
_reflns_number_observed          1708
_reflns_number_total             6039
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980697d.cif
_cod_data_source_block           dan3
_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^)+(0.0322P)^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^)+(0.0322P)^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_database_code               4321807