Synthesis, Crystal Structure, and Magnetic Properties of μ-Hydroxo-bis[pentakis(acetonitrile)chromium(III)] Tetrafluoroborate: An Acetonitrile Analogue to "Acid Rhodo"
Niels H. Andersen; Anders Døssing; Anne Mølgaard; Inorganic Chemistry 42 (2003) 6050–6055; doi:10.1021/ic034428l

data_4314252
_publ_section_title
;
 Synthesis, Crystal Structure, and Magnetic Properties of
 \m-Hydroxo-bis[pentakis(acetonitrile)chromium(III)] Tetrafluoroborate: An
 Acetonitrile Analogue to "Acid Rhodo"
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6050
_journal_page_last               6055
_journal_paper_doi               10.1021/ic034428l
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
'[(C H3 C N)5 Cr (OH) Cr (N C C H3)5], (B F4)5'
_chemical_formula_sum            'C20 H31 B5 Cr2 F20 N10 O'
_chemical_formula_weight         965.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(6)
_cell_angle_beta                 97.201(4)
_cell_angle_gamma                90.000(3)
_cell_formula_units_Z            4
_cell_length_a                   13.9060(3)
_cell_length_b                   15.4350(6)
_cell_length_c                   19.0080(17)
_cell_measurement_reflns_used    118
_cell_measurement_temperature    122(1)
_cell_measurement_theta_max      21.6
_cell_measurement_theta_min      4.0
_cell_volume                     4047.7(4)
_computing_cell_refinement       'Dirax (Duisenberg, 1992)'
_computing_data_collection       'Collect (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63447
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+12.4685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2042
_reflns_number_gt                5383
_reflns_number_total             5912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034428lsi20030422_075648.cif
_cod_data_source_block           test3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4314252