Chlorido[<i>N</i>,<i>N</i>'-dibenzyl-<i>N</i>,<i>N</i>'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine]copper(II) perchlorate methanol monosolvate
Song, Hui-Ting; Mao, Jia-Wei; Liu, Ming; Pan, Zhi-Quan; Acta Crystallographica Section E 68 (2012) m694–m695; doi:10.1107/S1600536812017941

data_2234653
_publ_section_title
;
 Chlorido[<i>N</i>,<i>N</i>'-dibenzyl-<i>N</i>,<i>N</i>'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine]copper(II)
 perchlorate methanol monosolvate
;
_journal_coeditor_code           HB6747
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m694
_journal_page_last               m695
_journal_paper_doi               10.1107/S1600536812017941
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu Cl (C28 H30 N4)] Cl O4, C H4 O'
_chemical_formula_moiety         'C28 H30 Cl Cu N4 +, Cl O4 -, C H4 O'
_chemical_formula_sum            'C29 H34 Cl2 Cu N4 O5'
_chemical_formula_weight         653.04
_chemical_name_systematic
;
Chlorido[<i>N</i>,<i>N</i>'-dibenzyl-<i>N</i>,<i>N</i>'-bis(pyridin-2-
ylmethyl)ethane-1,2-diamine]copper(II) perchlorate methanol monosolvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.3740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.800(2)
_cell_length_b                   10.5804(13)
_cell_length_c                   18.107(2)
_cell_measurement_reflns_used    4897
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.38
_cell_measurement_theta_min      2.21
_cell_volume                     3000.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16310
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.8181
_exptl_absorpt_correction_T_min  0.7767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+1.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                4329
_reflns_number_total             5885
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6747.cif
_cod_data_source_block           I
_cod_original_cell_volume        3000.3(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234653
_cod_database_fobs_code          2234653