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_2011031
_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 (C18 H24 N4 O) Cl] Cl O4'
_chemical_formula_moiety         'C18 H24 Cl Cu N4 O 1+, Cl O4 1-'
_chemical_formula_sum            'C18 H24 Cl2 Cu N4 O5'
_chemical_formula_weight         510.86
_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                 90.76(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.282(3)
_cell_length_b                   11.592(4)
_cell_length_c                   19.731(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2122.8(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 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_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  .015
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5433
_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    1.319
_exptl_absorpt_correction_T_max  .799
_exptl_absorpt_correction_T_min  .638
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         .59
_refine_diff_density_min         -.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4878
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .011
_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         .197
_reflns_number_gt                3479
_reflns_number_total             4878
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0275.cif
_cod_data_source_block           III
_cod_original_cell_volume        2122.8(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011031
_cod_database_fobs_code          2011031