Bis[(<i>S</i>)-<i>N</i>-(2-butyl)-3,5-dichlorosalicylideneaminato-κ^2^<i>N</i>,<i>O</i>]copper(II)
Akitsu, Takashiro; Einaga, Yasuaki; Acta Crystallographica Section E 60 (2004) m1605–m1607; doi:10.1107/S1600536804024882

data_2204496
_publ_section_title
Bis[(<i>S</i>)-<i>N</i>-(2-butyl)-3,5-dichlorosalicylideneaminato-\k^2^<i>N</i>,<i>O</i>]copper(II)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1605
_journal_page_last               m1607
_journal_paper_doi               10.1107/S1600536804024882
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cu (C11 H12 Cl2 N O)2]'
_chemical_formula_moiety         'C22 H24 Cl4 Cu N2 O2'
_chemical_formula_sum            'C22 H24 Cl4 Cu N2 O2'
_chemical_formula_weight         553.78
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.825(3)
_cell_length_b                   17.563(5)
_cell_length_c                   10.4990(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297.0(10)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.1
_cell_volume                     2549.2(9)
_computing_cell_refinement       'WinAFC Diffractometer Control Software'
_computing_data_collection
'WinAFC Diffractometer Control Software (Rigaku, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4081
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        1.24
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1132.0
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.54
_refine_ls_abs_structure_details 'Flack (1983), with xx Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     281
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_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0462P)^2^+1.0606P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                2757
_reflns_number_total             3289
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6124.cif
_cod_data_source_block           I
_cod_original_cell_volume        2549.3(9)
_cod_database_code               2204496
_cod_database_fobs_code          2204496