Synthesis, characterization, and reactions of tetrakis(nitrile)chromium(II) tetrafluoroborate complexes †
Henriques, Rui T.; Herdtweck, Eberhardt; Kühn, Fritz E.; Lopes, André D.; Mink, Janos; Romão, Carlos C.; Journal of the Chemical Society, Dalton Transactions  (1998) 1293–; doi:10.1039/a708988k

data_7028194
_publ_section_title
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 Synthesis, characterization, and reactions of
 tetrakis(nitrile)chromium(II) tetrafluoroborate complexes&#x200A;&#x2020;
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_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1293
_journal_paper_doi               10.1039/a708988k
_journal_year                    1998
_chemical_formula_sum            'C8 H12 B2 Cr F8 N4'
_chemical_formula_weight         389.81
_chemical_name_systematic
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 ? 
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_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1223(4)
_cell_length_b                   13.1066(6)
_cell_length_c                   12.8194(5)
_cell_measurement_temperature    153(1)
_cell_volume                     1700.74(12)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(1)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20970
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         4.03
_exptl_absorpt_coefficient_mu    0.749
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.118
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_obs          0.0370
_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^)+(0.0548P)^2^+0.7573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1023
_refine_ls_wR_factor_obs         0.0978
_reflns_number_observed          1335
_reflns_number_total             1562
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            k708988sup1.cif
_cod_data_source_block           lopb
_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^)+(0.0548P)^2^+0.7573P] 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^)+(0.0548P)^2^+0.7573P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7028194