{2,2'-[1,2-Phenylenebis(nitrilomethylidyne)]diphenolato}copper(II) dichloromethane solvate
Baggio, Ricardo; Garland, Maria Teresa; Atria, Ana María; Hidalgo, Oscar; Solezi, Santiago; Acta Crystallographica Section E 57 (2001) m19–m20; doi:10.1107/S1600536800019668

data_2200035
_publ_section_title
;
 {2,2'-[1,2-Phenylenebis(nitrilomethylidyne)]diphenolato}copper(II)
 dichloromethane solvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m19
_journal_page_last               m20
_journal_paper_doi               10.1107/S1600536800019668
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu (C20 H14 N2 O2)], C H2 Cl2'
_chemical_formula_moiety         'C20 H14 Cu N2 O2, C H2 Cl2'
_chemical_formula_sum            'C21 H16 Cl2 Cu N2 O2'
_chemical_formula_weight         462.80
_chemical_name_systematic
;
{2,2'-[1,2-Phenylenebis(nitrilomethylidyne)]diphenolato}copper(II)
dichloromethane solvate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.59(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.787(3)
_cell_length_b                   14.359(3)
_cell_length_c                   9.1630(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     1931.4(7)
_computing_cell_refinement       P3/P4-PC
_computing_data_collection       'P3/P4-PC (Siemens, 1991)'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1994)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material
;
SHELXTL and PARST (Nardelli, 1983)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .467
_diffrn_measured_fraction_theta_max .467
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .043
_diffrn_reflns_av_sigmaI/netI    .061
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3419
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        4.8
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.43
_exptl_absorpt_correction_T_max  .84
_exptl_absorpt_correction_T_min  .80
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(SHELXTL/PC; Sheldrick, 1994)'
_exptl_crystal_colour            red--brown
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             940
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_refine_diff_density_max         .49
_refine_diff_density_min         -.34
_refine_ls_abs_structure_details 'Flack (1983); 119 Friedel pairs'
_refine_ls_abs_structure_Flack   -.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1718
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          .074
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.061P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .108
_reflns_number_gt                1308
_reflns_number_total             1718
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6024.cif
_cod_data_source_block           I
_cod_original_cell_volume        1931.5(6)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2200035
_cod_database_fobs_code          2200035