#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/30/8103094.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8103094
loop_
_publ_author_name
'Xiong-Wen Tan'
'Changhong Li'
'Xue Nie'
'Wei Li'
_publ_section_title
;
 Crystal structure of
 bis(o-acetamidobenzoato-κ2:O:O2)-(1,10-phenanthroline-κ2:N1:N2)copper(II),
 Cu(C12H8N2)(C9H8NO3)2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für 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/ω
_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/[σ²(Fo²)+(0.0624P)²+3.7680P] where P=(Fo²+2Fc²)/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 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8103094
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.5000 0.08004(4) 0.2500 0.0361(2) Uani 1 2 d S
C4 C 0.1507(3) 0.4368(3) 0.1016(2) 0.0553(9) Uani 1 1 d .
H4 H 0.0880 0.4618 0.1198 0.066 Uiso 1 1 calc R
C5 C 0.1614(3) 0.4789(3) 0.0397(2) 0.0612(10) Uani 1 1 d .
H5 H 0.1067 0.5352 0.0158 0.073 Uiso 1 1 calc R
C6 C 0.2492(3) 0.4414(3) 0.0116(2) 0.0547(9) Uani 1 1 d .
H6 H 0.2545 0.4711 -0.0315 0.066 Uiso 1 1 calc R
C7 C 0.3312(3) 0.3593(3) 0.04614(15) 0.0406(7) Uani 1 1 d .
C8 C 0.4592(3) 0.3585(3) -0.03449(17) 0.0532(9) Uani 1 1 d .
C9 C 0.5673(2) 0.2952(3) -0.04362(13) 0.0675(11) Uani 1 1 d .
H9A H 0.5751 0.3070 -0.0902 0.101 Uiso 1 1 calc R
H9B H 0.5613 0.2095 -0.0349 0.101 Uiso 1 1 calc R
H9C H 0.6354 0.3281 -0.0117 0.101 Uiso 1 1 calc R
C1 C 0.40275(14) 0.22576(15) 0.15103(8) 0.0362(7) Uani 1 1 d R
C2 C 0.32245(14) 0.31721(15) 0.11063(8) 0.0373(7) Uani 1 1 d R
C3 C 0.23255(14) 0.35791(15) 0.13688(8) 0.0460(8) Uani 1 1 d R
H3 H 0.2269 0.3309 0.1804 0.055 Uiso 1 1 calc R
C10 C 0.7201(3) -0.0508(3) 0.31554(17) 0.0509(8) Uani 1 1 d .
H19 H 0.7559 0.0249 0.3264 0.061 Uiso 1 1 calc R
C11 C 0.7846(3) -0.1544(4) 0.33452(18) 0.0621(10) Uani 1 1 d .
H20 H 0.8637 -0.1484 0.3583 0.075 Uiso 1 1 calc R
C12 C 0.7361(4) -0.2637(4) 0.31954(19) 0.0637(11) Uani 1 1 d .
H21 H 0.7813 -0.3338 0.3322 0.076 Uiso 1 1 calc R
C13 C 0.6180(3) -0.2735(3) 0.28497(17) 0.0532(9) Uani 1 1 d .
C14 C 0.5562(4) -0.3822(3) 0.2667(2) 0.0688(11) Uani 1 1 d .
H23 H 0.5951 -0.4563 0.2783 0.083 Uiso 1 1 calc R
C15 C 0.5596(3) -0.1653(3) 0.26763(15) 0.0416(7) Uani 1 1 d .
N1 N 0.6091(2) -0.0559(2) 0.28243(12) 0.0402(6) Uani 1 1 d .
N8 N 0.4232(2) 0.3190(2) 0.02047(13) 0.0451(6) Uani 1 1 d .
H8 H 0.4636 0.2597 0.0430 0.054 Uiso 1 1 calc R
O1 O 0.47846(18) 0.17430(19) 0.12793(10) 0.0445(5) Uani 1 1 d .
O2 O 0.38612(18) 0.1990(2) 0.20893(10) 0.0458(5) Uani 1 1 d .
O3 O 0.4117(3) 0.4366(3) -0.07285(14) 0.0757(8) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Cu1 O2 93.28(14) 2_655 .
O2 Cu1 N1 172.82(9) 2_655 2_655
O2 Cu1 N1 92.86(10) . 2_655
O2 Cu1 N1 92.86(10) 2_655 .
O2 Cu1 N1 172.82(9) . .
N1 Cu1 N1 81.28(15) 2_655 .
C5 C4 C3 119.0(3) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C6 C5 C4 121.5(3) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 120.1(3) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
N8 C7 C6 122.6(3) . .
N8 C7 C2 118.4(2) . .
C6 C7 C2 119.0(3) . .
O3 C8 N8 124.7(4) . .
O3 C8 C9 122.3(3) . .
N8 C8 C9 113.0(3) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O1 C1 O2 121.52(18) . .
O1 C1 C2 121.97(12) . .
O2 C1 C2 116.43(12) . .
C3 C2 C7 118.76(14) . .
C3 C2 C1 117.6 . .
C7 C2 C1 123.55(14) . .
C4 C3 C2 121.72(18) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
N1 C10 C11 121.2(4) . .
N1 C10 H19 119.4 . .
C11 C10 H19 119.4 . .
C12 C11 C10 120.8(4) . .
C12 C11 H20 119.6 . .
C10 C11 H20 119.6 . .
C11 C12 C13 119.9(3) . .
C11 C12 H21 120.0 . .
C13 C12 H21 120.0 . .
C15 C13 C12 115.6(3) . .
C15 C13 C14 118.7(3) . .
C12 C13 C14 125.7(3) . .
C14 C14 C13 121.3(2) 2_655 .
C14 C14 H23 119.4 2_655 .
C13 C14 H23 119.4 . .
N1 C15 C13 124.1(3) . .
N1 C15 C15 115.86(16) . 2_655
C13 C15 C15 120.0(2) . 2_655
C10 N1 C15 118.3(3) . .
C10 N1 Cu1 128.2(2) . .
C15 N1 Cu1 113.50(19) . .
C8 N8 C7 129.1(3) . .
C8 N8 H8 115.5 . .
C7 N8 H8 115.5 . .
C1 O2 Cu1 108.14(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.938(2) 2_655
Cu1 O2 1.938(2) .
Cu1 N1 2.004(3) 2_655
Cu1 N1 2.004(3) .
C4 C5 1.376(6) .
C4 C3 1.379(4) .
C4 H4 0.9500 .
C5 C6 1.369(6) .
C5 H5 0.9500 .
C6 C7 1.398(5) .
C6 H6 0.9500 .
C7 N8 1.393(4) .
C7 C2 1.417(3) .
C8 O3 1.215(4) .
C8 N8 1.360(4) .
C8 C9 1.517(4) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C1 O1 1.250(3) .
C1 O2 1.272(3) .
C1 C2 1.5009 .
C2 C3 1.3800 .
C3 H3 0.9500 .
C10 N1 1.330(4) .
C10 C11 1.392(5) .
C10 H19 0.9500 .
C11 C12 1.354(6) .
C11 H20 0.9500 .
C12 C13 1.415(6) .
C12 H21 0.9500 .
C13 C15 1.397(4) .
C13 C14 1.423(5) .
C14 C14 1.344(9) 2_655
C14 H23 0.9500 .
C15 N1 1.358(4) .
C15 C15 1.426(6) 2_655
N8 H8 0.8800 .
