Bis{2-[(5-hydroxypentyl)iminomethyl]phenolato-κ^2^<i>N</i>,<i>O</i>^1^}copper(II)
Modak, Ritwik; Patra, Santu; Mandal, Senjuti; Sikdar, Yeasin; Goswami, Sanchita; Acta Crystallographica Section E 69 (2013) m412–m413; doi:10.1107/S1600536813016802

data_2238137
_publ_section_title
;
 Bis{2-[(5-hydroxypentyl)iminomethyl]phenolato-\k^2^<i>N</i>,<i>O</i>^1^}copper(II)
;
_journal_coeditor_code           BV2221
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m412
_journal_page_last               m413
_journal_paper_doi               10.1107/S1600536813016802
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C12 H16 N1 O2)2]'
_chemical_formula_moiety         'C24 H32 Cu N2 O4'
_chemical_formula_sum            'C24 H32 Cu N2 O4'
_chemical_formula_weight         476.07
_chemical_name_systematic
Bis{2-[(5-hydroxypentyl)iminomethyl]phenolato-\k^2^<i>N</i>,<i>O</i>^1^}copper(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.876(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8815(8)
_cell_length_b                   5.2219(3)
_cell_length_c                   18.9588(12)
_cell_measurement_reflns_used    13343
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     1146.70(13)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEXII SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13343
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             502.0
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+0.3017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                2174
_reflns_number_total             2549
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bv2221.cif
_cod_data_source_block           I
_cod_original_cell_volume        1146.70(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238137
_cod_database_fobs_code          2238137