Aqua{4,4'-dimethoxy-2,2'-[pyridine-2,3-diylbis(nitrilomethanylylidene)]diphenolato}copper(II)
Benghanem, Fatiha; Benramdane, Razika; Bouacida, Sofiane; Keraghel, Saida; Ourari, Ali; Acta Crystallographica Section E 68 (2012) m1069–m1070; doi:10.1107/S1600536812031273

data_2236012
_publ_section_title
;
 Aqua{4,4'-dimethoxy-2,2'-[pyridine-2,3-diylbis(nitrilomethanylylidene)]diphenolato}copper(II)
;
_journal_coeditor_code           WM2656
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1069
_journal_page_last               m1070
_journal_paper_doi               10.1107/S1600536812031273
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C21 H17 N3 O4) (H2 O)]'
_chemical_formula_moiety         'C21 H19 Cu N3 O5'
_chemical_formula_sum            'C21 H19 Cu N3 O5'
_chemical_formula_weight         456.93
_chemical_name_systematic
;
Aqua{4,4'-dimethoxy-2,2'-[pyridine-2,3-
diylbis(nitrilomethanylylidene)]diphenolato}copper(II)
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.162(7)
_cell_length_b                   5.0997(14)
_cell_length_c                   7.769(2)
_cell_measurement_reflns_used    2879
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      2.77
_cell_volume                     917.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0555
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10830
_diffrn_reflns_theta_full        31.5
_diffrn_reflns_theta_max         31.5
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.421
_refine_ls_abs_structure_details 'Flack (1983), 1361 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.015(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         3026
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                2384
_reflns_number_total             3026
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2656.cif
_cod_data_source_block           I
_cod_database_code               2236012
_cod_database_fobs_code          2236012