{6,6'-Dimethoxy-2,2'-[cyclohexane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}copper(II) monohydrate
Hu, Chunmei; Zhao, Shunsheng; Lü, Xingqiang; Lu, Rong; Acta Crystallographica Section E 68 (2012) m1458–; doi:10.1107/S1600536812044625

data_2237001
_publ_section_title
;
 {6,6'-Dimethoxy-2,2'-[cyclohexane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}copper(II)
 monohydrate
;
_journal_coeditor_code           QM2087
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1458
_journal_paper_doi               10.1107/S1600536812044625
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C22 H24 N2 O4)], H2 O'
_chemical_formula_moiety         'C22 H24 Cu N2 O4, H2 O'
_chemical_formula_sum            'C22 H26 Cu N2 O5'
_chemical_formula_weight         462.00
_chemical_name_systematic
;
{6,6'-Dimethoxy-2,2'-[cyclohexane-1,2-
diylbis(nitrilomethanylylidene)]diphenolato}copper(II) monohydrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.185(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2116(13)
_cell_length_b                   10.5256(12)
_cell_length_c                   18.171(7)
_cell_measurement_reflns_used    5789
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      1.88
_cell_volume                     2059.4(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'thin-slice \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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10265
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0397P)^2^+0.7087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                2859
_reflns_number_total             3670
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qm2087.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237001
_cod_database_fobs_code          2237001