(2,9-Dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(3-hydroxybenzoato-κ<i>O</i>) copper(II)
Zhao, Pei-Zheng; Yan, Feng-Mei; Xuan, Xiao-Peng; Tang, Qing-Hu; Acta Crystallographica Section E 63 (2007) m2523–m2523; doi:10.1107/S1600536807043449

data_2215702
_publ_section_title
;(2,9-Dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')bis(3-hydroxybenzoato-\k<i>O</i>)
 copper(II)
;
_journal_coeditor_code           XU2313
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2523
_journal_page_last               m2523
_journal_paper_doi               10.1107/S1600536807043449
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C7 H5 O3 )2 (C14 H12 N2 )]'
_chemical_formula_moiety         'C28 H22 Cu N2 O6'
_chemical_formula_sum            'C28 H22 Cu N2 O6'
_chemical_formula_weight         546.02
_chemical_name_systematic
;
(2,9-Dimethyl-1,10-phenanthroline-\k^2^N,N')bis(3-hydroxybenzoato-\kO)
copper(II)
;
_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                 94.199(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.623(3)
_cell_length_b                   14.587(2)
_cell_length_c                   9.7581(15)
_cell_measurement_reflns_used    1908
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.32
_cell_volume                     2501.7(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7268
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.32
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.8088
_exptl_absorpt_correction_T_min  0.6900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0535P)^2^+1.4781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                1766
_reflns_number_total             2275
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2313.cif
_cod_data_source_block           I
_cod_original_cell_volume        2501.8(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215702
_cod_database_fobs_code          2215702