Crystal structure of tris(<i>N</i>-methylsalicylaldiminato-κ^2^<i>N</i>,<i>O</i>)chromium(III)
Hilbert, Jessica; Kabus, Sven; Näther, Christian; Bensch, Wolfgang; Acta Crystallographica Section E 71 (2015) m247–m248; doi:10.1107/S2056989015023038

data_2241388
_publ_section_title
;
 Crystal structure of
 tris(<i>N</i>-methylsalicylaldiminato-\k^2^<i>N</i>,<i>O</i>)chromium(III)
;
_journal_coeditor_code           WM5245
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m247
_journal_page_last               m248
_journal_paper_doi               10.1107/S2056989015023038
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cr (C8 H8 N1 O1)3]'
_chemical_formula_moiety         'C24 H24 Cr N3 O3'
_chemical_formula_sum            'C24 H24 Cr N3 O3'
_chemical_formula_weight         454.46
_chemical_name_systematic
;
Tris(<i>N</i>-methylsalicylaldiminato-\k^2^<i>N</i>,<i>O</i>)chromium(III)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 102.659(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7463(2)
_cell_length_b                   25.4402(8)
_cell_length_c                   11.1421(3)
_cell_measurement_reflns_used    25422
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.998
_cell_measurement_theta_min      1.601
_cell_volume                     2142.37(11)
_computing_cell_refinement
;
X-AREA (Stoe, 2008)
;
_computing_data_collection
;
X-AREA (Stoe, 2008)
;
_computing_data_reduction
;
X-AREA (Stoe, 2008)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       phi-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25422
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         1.601
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.9716
_exptl_absorpt_correction_T_min  0.8411
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-SHAPE</i> and <i>X-RED32</i>; Stoe, 2008)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.4287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                3991
_reflns_number_total             4665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5245sup1.cif
_cod_data_source_block           I
_cod_database_code               2241388
_cod_database_fobs_code          2241388
_shelx_hkl_checksum              93797
_shelx_res_checksum              59515
_shelxl_version_number           2.014