#------------------------------------------------------------------------------
#$Date: 2016-02-05 09:47:49 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176225 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/41/7224141.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_7224141
loop_
_publ_author_name
'You, Zhonglu'
'Liu, Mingyang'
'Wang, Cunfang'
'Sheng, Gui-Hua'
'Zhao, Xinlu'
'Qu, Dan'
'Niu, Fang'
_publ_section_title
;
 Inhibition studies of Helicobacter pylori urease with Schiff base
 copper(II) complexes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA00500D
_journal_year                    2016
_chemical_formula_sum            'C22 H24 Cl2 Cu2 N2 O2'
_chemical_formula_weight         546.41
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2015-08-15 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.458(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.840(2)
_cell_length_b                   10.704(3)
_cell_length_c                   13.449(2)
_cell_measurement_reflns_used    5556
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.4
_cell_volume                     1126.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7719
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    2.146
_exptl_absorpt_correction_T_max  0.7678
_exptl_absorpt_correction_T_min  0.7118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.757
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0759
_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)+(0.1257P)²+7.9853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2235
_reflns_number_gt                1599
_reflns_number_total             1922
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra00500d2.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7224141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cl1 Cl 1.1536(3) 0.7977(2) 0.4722(2) 0.0603(8) Uani 1 1 d .
Cu1 Cu 0.97769(11) 0.64224(9) 0.49661(8) 0.0324(4) Uani 1 1 d .
N1 N 0.7659(8) 0.7370(6) 0.4988(5) 0.0312(15) Uani 1 1 d .
O1 O 0.8658(7) 0.4894(5) 0.4524(5) 0.0384(14) Uani 1 1 d .
C1 C 0.5907(9) 0.5818(7) 0.4065(5) 0.0278(15) Uani 1 1 d .
C2 C 0.7106(9) 0.4849(7) 0.4001(6) 0.0282(16) Uani 1 1 d .
C3 C 0.6706(11) 0.3833(8) 0.3376(7) 0.039(2) Uani 1 1 d .
H3 H 0.7495 0.3193 0.3313 0.047 Uiso 1 1 calc R
C4 C 0.5143(11) 0.3781(8) 0.2854(7) 0.041(2) Uani 1 1 d .
H4 H 0.4903 0.3101 0.2438 0.049 Uiso 1 1 calc R
C5 C 0.3921(11) 0.4694(8) 0.2923(6) 0.0391(19) Uani 1 1 d .
C6 C 0.4329(9) 0.5702(8) 0.3535(6) 0.0332(17) Uani 1 1 d .
H6 H 0.3518 0.6327 0.3597 0.040 Uiso 1 1 calc R
C7 C 0.2197(14) 0.4640(12) 0.2343(8) 0.064(3) Uani 1 1 d .
H7A H 0.1301 0.4725 0.2794 0.096 Uiso 1 1 calc R
H7B H 0.2081 0.3854 0.2002 0.096 Uiso 1 1 calc R
H7C H 0.2119 0.5307 0.1865 0.096 Uiso 1 1 calc R
C8 C 0.6244(9) 0.6949(7) 0.4607(5) 0.0276(15) Uani 1 1 d .
H8 H 0.5295 0.7450 0.4694 0.033 Uiso 1 1 calc R
C9 C 0.7721(10) 0.8608(8) 0.5422(7) 0.0361(18) Uani 1 1 d .
H9 H 0.8342 0.9228 0.5047 0.043 Uiso 1 1 calc R
C10 C 0.6285(12) 0.9124(9) 0.5968(7) 0.050(2) Uani 1 1 d .
H10A H 0.6034 1.0008 0.5892 0.060 Uiso 1 1 calc R
H10B H 0.5295 0.8596 0.6037 0.060 Uiso 1 1 calc R
C11 C 0.7879(13) 0.8774(9) 0.6521(8) 0.053(2) Uani 1 1 d .
H11A H 0.7870 0.8029 0.6932 0.063 Uiso 1 1 calc R
H11B H 0.8610 0.9441 0.6786 0.063 Uiso 1 1 calc R
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'
Cl Cl 0.1484 0.1585 '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
O1 Cu1 N1 94.2(2) . .
O1 Cu1 O1 76.3(2) . 3_766
N1 Cu1 O1 152.1(3) . 3_766
O1 Cu1 Cl1 150.7(2) . .
N1 Cu1 Cl1 98.7(2) . .
O1 Cu1 Cl1 102.16(18) 3_766 .
C8 N1 C9 119.5(6) . .
C8 N1 Cu1 122.1(5) . .
C9 N1 Cu1 118.3(5) . .
C2 O1 Cu1 124.1(5) . .
C2 O1 Cu1 132.2(5) . 3_766
Cu1 O1 Cu1 103.7(2) . 3_766
C6 C1 C2 118.6(7) . .
C6 C1 C8 117.8(7) . .
C2 C1 C8 123.6(7) . .
O1 C2 C3 119.7(7) . .
O1 C2 C1 121.3(7) . .
C3 C2 C1 119.0(7) . .
C4 C3 C2 119.9(7) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 122.6(8) . .
C5 C4 H4 118.7 . .
C3 C4 H4 118.7 . .
C4 C5 C6 117.2(8) . .
C4 C5 C7 122.7(9) . .
C6 C5 C7 120.1(9) . .
C5 C6 C1 122.7(8) . .
C5 C6 H6 118.7 . .
C1 C6 H6 118.7 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 C1 129.3(7) . .
N1 C8 H8 115.4 . .
C1 C8 H8 115.4 . .
N1 C9 C11 120.6(7) . .
N1 C9 C10 122.1(7) . .
C11 C9 C10 59.0(6) . .
N1 C9 H9 114.6 . .
C11 C9 H9 114.6 . .
C10 C9 H9 114.6 . .
C11 C10 C9 60.5(6) . .
C11 C10 H10A 117.7 . .
C9 C10 H10A 117.7 . .
C11 C10 H10B 117.7 . .
C9 C10 H10B 117.7 . .
H10A C10 H10B 114.8 . .
C10 C11 C9 60.5(6) . .
C10 C11 H11A 117.7 . .
C9 C11 H11A 117.7 . .
C10 C11 H11B 117.7 . .
C9 C11 H11B 117.7 . .
H11A C11 H11B 114.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Cu1 2.198(2) .
Cu1 O1 1.933(5) .
Cu1 N1 1.947(6) .
Cu1 O1 1.964(5) 3_766
N1 C8 1.275(10) .
N1 C9 1.449(10) .
O1 C2 1.370(9) .
O1 Cu1 1.964(5) 3_766
C1 C6 1.396(10) .
C1 C2 1.406(11) .
C1 C8 1.430(11) .
C2 C3 1.399(11) .
C3 C4 1.376(12) .
C3 H3 0.9300 .
C4 C5 1.376(13) .
C4 H4 0.9300 .
C5 C6 1.383(12) .
C5 C7 1.520(12) .
C6 H6 0.9300 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8 0.9300 .
C9 C11 1.486(13) .
C9 C10 1.487(12) .
C9 H9 0.9800 .
C10 C11 1.464(14) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
