(Benzoato-κ^2^<i>O</i>,<i>O</i>')chlorido(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)
Xuan, Xiao-Peng; Zhao, Pei-Zheng; Zhang, Shu-Xia; Acta Crystallographica Section E 63 (2007) m1817–m1817; doi:10.1107/S1600536807026773

data_2214049
_publ_section_title
(Benzoato-\k^2^<i>O</i>,<i>O</i>')chlorido(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
_journal_coeditor_code           BH2106
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1817
_journal_page_last               m1817
_journal_paper_doi               10.1107/S1600536807026773
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C7 H5 O2) Cl (C14 H12 N2)]'
_chemical_formula_moiety         'C21 H17 Cl Cu N2 O2'
_chemical_formula_sum            'C21 H17 Cl Cu N2 O2'
_chemical_formula_weight         428.36
_chemical_name_systematic
;
(Benzoato-\k^2^O,O')chlorido(2,9-dimethyl-1,10-phenanthroline-
\k^2^N,N')copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0991(8)
_cell_length_b                   15.9385(15)
_cell_length_c                   15.0440(14)
_cell_measurement_reflns_used    4230
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.05
_cell_measurement_theta_min      2.62
_cell_volume                     1879.2(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14114
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0601P)^2^+0.8256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                2627
_reflns_number_total             3499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2106.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214049
_cod_database_fobs_code          2214049