μ-Chloro-bis{[benzylbis(2-pyridylmethyl)amine-κ^3^<i>N</i>]chlorocopper(II)} perchlorate hemihydrate
Kani, Yoshiyuki; Ohba, Shigeru; Ito, Sayo; Nishida, Yuzo; Acta Crystallographica Section C 56 (2000) e195–e195; doi:10.1107/S0108270100005564

data_2010957
_publ_section_title
;\m-Chloro-bis{[benzylbis(2-pyridylmethyl)amine-\k^3^<i>N</i>]chlorocopper(II)}
 perchlorate hemihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e195
_journal_page_last               e195
_journal_paper_doi               10.1107/S0108270100005564
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu2 Cl3 (C19 H19 N3)2] Cl O4, 0.5H2 O'
_chemical_formula_sum            'C38 H39 Cl4 Cu2 N6 O4.5'
_chemical_formula_weight         920.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.330(10)
_cell_angle_beta                 111.860(10)
_cell_angle_gamma                113.140(10)
_cell_formula_units_Z            2
_cell_length_a                   13.799(2)
_cell_length_b                   14.488(2)
_cell_length_c                   12.608(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2005.7(6)
_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 1.0008
_diffrn_measured_fraction_theta_max 1.0008
_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  .012
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9581
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  .552
_exptl_absorpt_correction_T_min  .545
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
(International Tables for Crystallography, 1992, Vol.C)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_size_rad          .3
_refine_diff_density_max         .42
_refine_diff_density_min         -.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     493
_refine_ls_number_reflns         9196
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .004
_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         .141
_reflns_number_gt                6985
_reflns_number_total             9196
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0276.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24
;
_cod_original_cell_volume        2005.9(6)
_cod_database_code               2010957