{2,2'-[1,1'-(4-Azaheptane-1,7-diyldinitrilo)diethylidyne]diphenolato}copper(II)
Mahbod Morshedi; Soraia Meghdadi; Schenk, Kurt J.; Acta Crystallographica Section C 62 (2006) m87–m89; doi:10.1107/S0108270105043258

data_2014374
_publ_section_title
{2,2'-[1,1'-(4-Azaheptane-1,7-diyldinitrilo)diethylidyne]diphenolato}copper(II)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m87
_journal_page_last               m89
_journal_paper_doi               10.1107/S0108270105043258
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C22 H27 N3 O2)]'
_chemical_formula_moiety         'C22 H27 Cu N3 O2'
_chemical_formula_sum            'C22 H27 Cu N3 O2'
_chemical_formula_weight         429.01
_chemical_name_systematic
{2,2'-[1,1'-(4-Azaheptane-1,7-diyldinitrilo)diethylidyne]diphenolato}copper(II)
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   18.120(4)
_cell_length_b                   11.317(2)
_cell_length_c                   19.777(4)
_cell_measurement_reflns_used    26946
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      2.06
_cell_volume                     4055.6(14)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1996)'
_computing_publication_material  'SHELXL97, PLATON (Spek, 2003) and X-RED'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF96 (Beurskens <i>et al.</i>,  1996)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS-2'
_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  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36949
_diffrn_reflns_theta_full        29.33
_diffrn_reflns_theta_max         29.33
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.9030
_exptl_absorpt_correction_T_min  0.8236
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2005)'
_exptl_crystal_colour            blue--green
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fractured dipyramid'
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1230
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0415P)^2^+1.2681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                4147
_reflns_number_total             5497
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3001.cif
_cod_data_source_block           I
_cod_database_code               2014374
_cod_database_fobs_code          2014374