{2,2'-[1,1'-(Ethylenedioxydinitrilo)diethylidyne]di-1-naphtholato}copper(II)
Dong, Wen-Kui; Wu, Jian-Chao; Yao, Jian; Gong, Shang-Sheng; Tong, Jun-Feng; Acta Crystallographica Section E 65 (2009) m802–; doi:10.1107/S1600536809023010

data_2222214
_publ_section_title
;
 {2,2'-[1,1'-(Ethylenedioxydinitrilo)diethylidyne]di-1-naphtholato}copper(II)
;
_journal_coeditor_code           AT2815
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m802
_journal_paper_doi               10.1107/S1600536809023010
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C26 H22 N2 O4)]'
_chemical_formula_moiety         'C26 H22 Cu N2 O4'
_chemical_formula_sum            'C26 H22 Cu N2 O4'
_chemical_formula_weight         490.00
_chemical_name_systematic
;
{2,2'-[1,1'-(Ethylenedioxydinitrilo)diethylidyne]di-1-naphtholato}copper(II)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.217(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0288(17)
_cell_length_b                   7.8934(12)
_cell_length_c                   21.292(2)
_cell_measurement_reflns_used    2535
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.271
_cell_measurement_theta_min      3.018
_cell_volume                     2131.7(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10698
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.9293
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+2.0905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                2278
_reflns_number_total             3753
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2815.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222214
_cod_database_fobs_code          2222214