Aqua{6,6'-dimethoxy-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}copper(II)
Wang, Hui; Acta Crystallographica Section E 65 (2009) m1490–; doi:10.1107/S1600536809042755

data_2223872
_publ_section_title
Aqua{6,6'-dimethoxy-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}copper(II)
_journal_coeditor_code           IS2476
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1490
_journal_paper_doi               10.1107/S1600536809042755
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C19 H20 N2 O4) (H2 O)]'
_chemical_formula_moiety         'C19 H22 Cu N2 O5'
_chemical_formula_sum            'C19 H22 Cu N2 O5'
_chemical_formula_weight         421.93
_chemical_name_systematic
;
Aqua{6,6'-dimethoxy-2,2'-[propane-1,3-
diylbis(nitrilomethylidyne)]diphenolato}copper(II)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.6870(15)
_cell_length_b                   22.9179(17)
_cell_length_c                   7.6639(6)
_cell_measurement_reflns_used    3860
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      2.84
_cell_volume                     3633.5(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w 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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17668
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  0.9076
_exptl_absorpt_correction_T_min  0.8081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.289
_refine_ls_abs_structure_details 'Flack (1983), 2453 Friedel pairs'
_refine_ls_abs_structure_Flack   0.249(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         5909
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0430P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                4814
_reflns_number_total             5909
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2476.cif
_cod_data_source_block           I
_cod_database_code               2223872
_cod_database_fobs_code          2223872