Bis{μ-2,2'-[(3-azapentane-1,5-diyl)bis(nitrilomethylidyne)]diphenolato}dicopper(II) dimethyl sulfoxide disolvate
Quintero-Tellez, Guadalupe; González Álvarez, Carmen María; Bernès, Sylvain; Alcántara-Flores, José Luis; Reyes-Ortega, Yasmi; Acta Crystallographica Section E 64 (2008) m631–m632; doi:10.1107/S1600536808008544

data_2218245
_publ_section_title
;Bis{\m-2,2'-[(3-azapentane-1,5-diyl)bis(nitrilomethylidyne)]diphenolato}dicopper(II)
 dimethyl sulfoxide disolvate
;
_journal_coeditor_code           SI2079
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m631
_journal_page_last               m632
_journal_paper_doi               10.1107/S1600536808008544
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 (C18 H19 N3 O2)2], 2C2 H6 O S'
_chemical_formula_moiety         'C36 H38 Cu2 N6 O4, 2(C2 H6 O S)'
_chemical_formula_sum            'C40 H50 Cu2 N6 O6 S2'
_chemical_formula_weight         902.06
_chemical_melting_point          410
_chemical_name_systematic
;{2,2'-[(3-Azapentane-1,5-diyl)bis(nitrilomethylidyne)]diphenolato}dicopper(II)
dimethyl
 sulfoxide disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 106.732(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.817(3)
_cell_length_b                   16.783(4)
_cell_length_c                   9.827(3)
_cell_measurement_pressure       101(2)
_cell_measurement_reflns_used    72
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      10.83
_cell_measurement_theta_min      4.79
_cell_volume                     2024.4(9)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\w
_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  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7380
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 48
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.818
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+5.336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                2191
_reflns_number_total             3599
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2079.cif
_cod_data_source_block           I
_cod_original_cell_volume        2024.5(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218245
_cod_database_fobs_code          2218245