Bis[2-methoxy-6-(3-pyridylmethyliminomethyl)phenolato-κ^2^<i>N</i>,<i>O</i>]copper(II)
Chen, Xiaodan; Sun, Yu; Yao, Qingzhao; Zhang, Huaihong; Liang, Qing; Acta Crystallographica Section E 66 (2010) m39–; doi:10.1107/S1600536809052349

data_2224722
_publ_section_title
Bis[2-methoxy-6-(3-pyridylmethyliminomethyl)phenolato-\k^2^<i>N</i>,<i>O</i>]copper(II)
_journal_coeditor_code           NK2015
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m39
_journal_paper_doi               10.1107/S1600536809052349
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C14 H13 N2 O2)2]'
_chemical_formula_moiety         'C28 H26 Cu N4 O4'
_chemical_formula_sum            'C28 H26 Cu N4 O4'
_chemical_formula_weight         546.07
_chemical_name_systematic
;
Bis[2-methoxy-6-(3-pyridylmethyliminomethyl)phenolato-
\k^2^<i>N</i>,<i>O</i>]copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.6890(10)
_cell_angle_beta                 91.3610(10)
_cell_angle_gamma                103.241(2)
_cell_formula_units_Z            1
_cell_length_a                   5.1750(10)
_cell_length_b                   10.7291(14)
_cell_length_c                   11.4369(15)
_cell_measurement_reflns_used    13380
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.020
_cell_measurement_theta_min      3.01
_cell_volume                     608.03(16)
_computing_cell_refinement       '<i>SAINT</i> (Siemens, 1996)'
_computing_data_collection       '<i>SMART</i> (Siemens, 1996)'
_computing_data_reduction        '<i>SAINT</i> (Siemens, 1996)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'Thin-slice \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3054
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.7718
_exptl_absorpt_correction_T_min  0.6659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             283
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0374P)^2^+0.3354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                1908
_reflns_number_total             2101
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2015.cif
_cod_data_source_block           I
_cod_database_code               2224722
_cod_database_fobs_code          2224722