μ-(2,6-Bis{[3-(dimethylamino)propyl]iminomethyl}-4-methylphenolato)-μ-hydroxido-bis[(thiocyanato-κ<i>N</i>)copper(II)]
Meera, M. G.; Selvaraj, P. Kamatchi; Viswanathan, B.; Ramkumar, V.; Acta Crystallographica Section E 69 (2013) m542–m543; doi:10.1107/S1600536813024768

data_2238604
_publ_section_title
;
 \m-(2,6-Bis{[3-(dimethylamino)propyl]iminomethyl}-4-methylphenolato)-\m-hydroxido-bis[(thiocyanato-\k<i>N</i>)copper(II)]
;
_journal_coeditor_code           BX2448
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m542
_journal_page_last               m543
_journal_paper_doi               10.1107/S1600536813024768
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu2 (C19 H31 N4 O) (O H) (N C S)2]'
_chemical_formula_moiety         'C21 H32 Cu2 N6 O2 S2'
_chemical_formula_sum            'C21 H32 Cu2 N6 O2 S2'
_chemical_formula_weight         591.73
_chemical_name_systematic
\m-(2,6-Bis{[3-(dimethylamino)propyl]iminomethyl}-4-methylphenolato)-\m-hydroxido-bis[(thiocyanato-\k<i>N</i>)copper(II)]
_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                 109.396(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9706(5)
_cell_length_b                   13.7518(7)
_cell_length_c                   16.9887(8)
_cell_measurement_reflns_used    6965
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.54
_cell_volume                     2637.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15757
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_T_max  0.7148
_exptl_absorpt_correction_T_min  0.5716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.528
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         15757
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0461P)^2^+2.7323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                12691
_reflns_number_total             15757
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bx2448.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238604