[(4-Methylbenzyl)bis(pyridin-2-ylmethyl)amine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']bis(thiocyanato-κ<i>S</i>)copper(II) dichloromethane hemisolvate
Qi, Yan; Li, Yang; Ma, Zheng-Ping; Chen, Qiu-Yun; Acta Crystallographica Section E 68 (2012) m468–; doi:10.1107/S1600536812011476

data_2234414
_publ_section_title
;
 [(4-Methylbenzyl)bis(pyridin-2-ylmethyl)amine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']bis(thiocyanato-\k<i>S</i>)copper(II)
 dichloromethane hemisolvate
;
_journal_coeditor_code           SU2389
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m468
_journal_paper_doi               10.1107/S1600536812011476
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (N C S)2 (C20 H21 N3)], 0.5C H2 Cl2'
_chemical_formula_moiety         'C22 H21 Cu N5 S2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C22.5 H22 Cl Cu N5 S2'
_chemical_formula_weight         525.59
_chemical_name_systematic
;
[(4-Methylbenzyl)bis(pyridin-2-ylmethyl)amine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']bis(thiocyanato-\k<i>S</i>)copper(II)
dichloromethane hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.13(3)
_cell_angle_beta                 77.01(3)
_cell_angle_gamma                64.72(3)
_cell_formula_units_Z            4
_cell_length_a                   10.876(2)
_cell_length_b                   12.403(3)
_cell_length_c                   19.911(4)
_cell_measurement_reflns_used    8552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      3.33
_cell_volume                     2334.8(11)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20759
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.722
_refine_ls_extinction_coef       0.473(17)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+3.0963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                6991
_reflns_number_total             8416
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2389.cif
_cod_data_source_block           I
_cod_original_cell_volume        2334.7(10)
_cod_database_code               2234414
_cod_database_fobs_code          2234414