[<i>N</i>'-Benzoyl-<i>N</i>,<i>N</i>-bis(2-pyridylmethyl-κ<i>N</i>)ethylenediamine-κ<i>N</i>]chlorocopper(II) hexafluorophosphate
Kani, Yoshiyuki; Ohba, Shigeru; Nishida, Yuzo; Acta Crystallographica Section C 56 (2000) e196–e196; doi:10.1107/S0108270100005576

data_2010959
_publ_section_title
;[<i>N</i>'-Benzoyl-<i>N</i>,<i>N</i>-bis(2-pyridylmethyl-\k<i>N</i>)ethylenediamine-\k<i>N</i>]chlorocopper(II)
 hexafluorophosphate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e196
_journal_page_last               e196
_journal_paper_doi               10.1107/S0108270100005576
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu Cl (C21 H22 N4 O)] P F6'
_chemical_formula_sum            'C21 H22 Cl Cu F6 N4 O P'
_chemical_formula_weight         590.4
_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                 101.52(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.064(3)
_cell_length_b                   13.347(4)
_cell_length_c                   14.077(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2405.1(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    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full .9993
_diffrn_measured_fraction_theta_max .9993
_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       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5998
_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    1.155
_exptl_absorpt_correction_T_max  .966
_exptl_absorpt_correction_T_min  .868
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .1
_refine_diff_density_max         .67
_refine_diff_density_min         -.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.38
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5513
_refine_ls_R_factor_gt           .065
_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         .196
_reflns_number_gt                4029
_reflns_number_total             5513
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0278.cif
_cod_data_source_block           I
_cod_original_cell_volume        2405.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010959
_cod_database_fobs_code          2010959