Redetermination of bis{[(2-hydroxyphenylmethyl)bis(2-pyridylmethyl)aminato]copper(II)} diperchlorate
Kani, Yoshiyuki; Ohba, Shigeru; Ito, Sayo; Nishida, Yuzo; Acta Crystallographica Section C 56 (2000) e201–e201; doi:10.1107/S0108270100005680

data_2010958
_publ_section_title
;
 Redetermination of
 bis{[(2-hydroxyphenylmethyl)bis(2-pyridylmethyl)aminato]copper(II)}
 diperchlorate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e201
_journal_page_last               e201
_journal_paper_doi               10.1107/S0108270100005680
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu2 (C19 H18 N3 O)2] (Cl O4)2'
_chemical_formula_sum            'C38 H36 Cl2 Cu2 N6 O10'
_chemical_formula_weight         934.74
_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'
_cell_angle_alpha                90
_cell_angle_beta                 104.790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3800(10)
_cell_length_b                   9.877(2)
_cell_length_c                   17.400(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1891.0(5)
_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    'SIR92 (Altomare 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  .059
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4819
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        5.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  .897
_exptl_absorpt_correction_T_min  .662
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .1
_refine_diff_density_max         .59
_refine_diff_density_min         -.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .98
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4338
_refine_ls_R_factor_gt           .063
_refine_ls_shift/su_max          .009
_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         .185
_reflns_number_gt                2393
_reflns_number_total             4338
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0277.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010958
_cod_database_fobs_code          2010958