Crystal structure of bis(o-acetamidobenzoato-κ2:O:O2)-(1,10-phenanthroline-κ2:N1:N2)copper(II), Cu(C12H8N2)(C9H8NO3)2
Xiong-Wen Tan; Changhong Li; Xue Nie; Wei Li; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 69–; doi:

data_8103094
_publ_section_title
;
 Crystal structure of
 bis(o-acetamidobenzoato-\k2:O:O2)-(1,10-phenanthroline-\k2:N1:N2)copper(II),
 Cu(C12H8N2)(C9H8NO3)2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              69
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'C30 H24 Cu N4 O6'
_chemical_formula_weight         600.07
_chemical_name_systematic
; 
aqua[ o-acetamidobenzoic acid-k2:O:O2]
Bis [1,10-phenanthroline -k2:N1:N2]Copper(II) Complex, 
[Cu(1,10-phen) (C9H8O3N)2] 
;
_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                 103.871(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.882(4)
_cell_length_b                   11.182(3)
_cell_length_c                   20.282(7)
_cell_measurement_temperature    173(2)
_cell_volume                     2616.2(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker SMART APEX-II'
_diffrn_measurement_method       \j/\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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5435
_diffrn_reflns_theta_full        24.79
_diffrn_reflns_theta_max         24.79
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.8423
_exptl_absorpt_correction_T_min  0.8423
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0624P)^2^+3.7680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                1847
_reflns_number_total             2090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3286.cff
_cod_data_source_block           txw001
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8103094