{1,1'-[Butane-1,4-diylbis(nitrilomethylidyne)]di-2-naphtholato}copper(II) ethanol monosolvate
Kargar, Hadi; Kia, Reza; Acta Crystallographica Section E 67 (2011) m128–; doi:10.1107/S1600536810053183

data_2228789
_publ_section_title
;
 {1,1'-[Butane-1,4-diylbis(nitrilomethylidyne)]di-2-naphtholato}copper(II)
 ethanol monosolvate
;
_journal_coeditor_code           JH2247
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m128
_journal_paper_doi               10.1107/S1600536810053183
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C26 H22 N2 O2)], C2 H6 O'
_chemical_formula_moiety         'C26 H22 Cu N2 O2, C2 H6 O'
_chemical_formula_sum            'C28 H28 Cu N2 O3'
_chemical_formula_weight         504.06
_chemical_name_common
;
{1,1'-[Butane-1,4-diylbis(nitrilomethylidyne)]di-2-naphtholato}copper(II)
ethanol monosolvate
;
_chemical_name_systematic
;
Bis(2-hydroxynaphtylidene)-1,4-butanediamine copper (II) ethanol solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 95.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.468(3)
_cell_length_b                   22.606(5)
_cell_length_c                   15.831(3)
_cell_measurement_reflns_used    10437
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      1.78
_cell_volume                     4794.9(18)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS II image plate'
_diffrn_measurement_method       \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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9868
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS in PLATON; Spek, 2009)'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0612P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                3110
_reflns_number_total             4655
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2247.cif
_cod_data_source_block           I
_cod_original_cell_volume        4794.9(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228789
_cod_database_fobs_code          2228789