Tris[2-(1<i>H</i>-imidazol-2-yl)phenolato-κ^2^<i>N</i>,<i>O</i>]chromium(III) methanol trisolvate
He, Hong-Shan; Acta Crystallographica Section E 62 (2006) m2886–m2888; doi:10.1107/S1600536806041250

data_2211126
_publ_section_title
;Tris[2-(1<i>H</i>-imidazol-2-yl)phenolato-\k^2^<i>N</i>,<i>O</i>]chromium(III)
 methanol trisolvate
;
_journal_coeditor_code           NG2089
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2886
_journal_page_last               m2888
_journal_paper_doi               10.1107/S1600536806041250
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cr (C9 H7 N2 O)3], 3C H4 O'
_chemical_formula_moiety         'C27 H21 Cr N6 O3, 3C H4 O'
_chemical_formula_sum            'C30 H33 Cr N6 O6'
_chemical_formula_weight         625.62
_chemical_name_systematic
;
Tris[2-(1H-imidazol-2-yl)phenolato-\k^2^N,O]chromium(II) methanol trisolvate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   15.7764(16)
_cell_length_b                   15.7764
_cell_length_c                   20.455(2)
_cell_measurement_reflns_used    5363
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      1.79
_cell_volume                     4409.1(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGx (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1K CCD Diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13892
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.9166
_exptl_absorpt_correction_T_min  0.9166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1962
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0414P)^2^+11.9066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                1249
_reflns_number_total             1995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ng2089.cif
_cod_data_source_block           I
_cod_original_cell_volume        4409.0(5)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               2211126
_cod_database_fobs_code          2211126