Four copper(II) complexes with potentially tetradentate tripodal ligands
Kani, Yoshiyuki; Ohba, Shigeru; Ito, Sayo; Nishida, Yuzo; Acta Crystallographica Section C 56 (2000) e233–e235; doi:10.1107/S010827010000603X

data_2011030
_publ_section_title
;
 Four copper(II) complexes with potentially tetradentate tripodal
 ligands
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e233
_journal_page_last               e235
_journal_paper_doi               10.1107/S010827010000603X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu (C14 H17 N3 O) Cl]2 [Cu Cl4]'
_chemical_formula_moiety         '2(C14 H17 N3 O Cu Cl), Cu Cl4'
_chemical_formula_sum            'C28 H34 Cl6 Cu3 N6 O2'
_chemical_formula_weight         889.98
_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'
_cell_angle_alpha                90
_cell_angle_beta                 102.430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.377(4)
_cell_length_b                   9.204(2)
_cell_length_c                   16.361(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     3437.7(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'DIRDIF94 (Beurskens et al., 1994)'
_diffrn_measured_fraction_theta_full .9995
_diffrn_measured_fraction_theta_max .9995
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4290
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  .446
_exptl_absorpt_correction_T_min  .331
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .4
_refine_diff_density_max         .51
_refine_diff_density_min         -.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3943
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1(Fo^2^ + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .131
_reflns_number_gt                3182
_reflns_number_total             3943
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0275.cif
_cod_data_source_block           II
_cod_depositor_comments
;

2019-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         444.99
_cod_original_formula_moiety         'C14 H17 Cl3 Cu1.5 N3 O'
_cod_original_formula_iupac          '[Cu (C14 H17 N3 O) Cl] [Cu Cl4]0.5'
_cod_original_formula_units_Z            8
_cod_original_cell_volume        3437.8(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C14 H17 Cl Cu N3 O, 0.5(Cu Cl4)'
_cod_database_code               2011030
_cod_database_fobs_code          2011030