Bis{<i>N</i>-[2-(2-hydroxyethylamino)ethyl]salicylideneimine}chromium(III) chloride
Ye, Yong-Hao; Feng, Ming-Qian; Zhang, Ying-Lao; Liu, Chang-Hong; Acta Crystallographica Section E 63 (2007) m1636–m1637; doi:10.1107/S1600536807022118

data_2213978
_publ_section_title
;
 Bis{<i>N</i>-[2-(2-hydroxyethylamino)ethyl]salicylideneimine}chromium(III)
 chloride
;
_journal_coeditor_code           TK2152
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1636
_journal_page_last               m1637
_journal_paper_doi               10.1107/S1600536807022118
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cr (C11 H15 N2 O2)2] Cl'
_chemical_formula_moiety         'C22 H30 Cr N4 O4 +, Cl -'
_chemical_formula_sum            'C22 H30 Cl Cr N4 O4'
_chemical_formula_weight         501.95
_chemical_name_systematic
;
Bis{N-[2-(2-hydroxyethylamino)ethyl]salicylideneimine}chromium(III) chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 115.724(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.818(7)
_cell_length_b                   24.895(18)
_cell_length_c                   10.431(7)
_cell_measurement_reflns_used    1628
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      3.6
_cell_volume                     2297(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.069
_diffrn_reflns_av_sigmaI/netI    0.093
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12142
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.6
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       0.00136(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.93
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.93
_refine_ls_R_factor_all          0.096
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0833P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.133
_refine_ls_wR_factor_ref         0.159
_reflns_number_gt                2404
_reflns_number_total             4052
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2152.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213978
_cod_database_fobs_code          2213978