#------------------------------------------------------------------------------
#$Date: 2016-08-27 09:26:03 +0300 (Sat, 27 Aug 2016) $
#$Revision: 186061 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/63/7226384.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_7226384
loop_
_publ_author_name
'Zhang, Na'
'Liu, Dan'
'Zhang, Huihui'
'Yu, Jianhua'
'Wu, Zhichao'
'Zhu, Qiyong'
'zhou, Hongping'
_publ_section_title
;
 Cadmium (II) supramolecular complexes constructed from
 phenylbenzoxazole-based ligand: self-assembly, structural features and
 nonlinear optical properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA16821C
_journal_year                    2016
_chemical_formula_moiety         'C19 H15 Cd Cl2 N3 O'
_chemical_formula_sum            'C19 H15 Cd Cl2 N3 O'
_chemical_formula_weight         484.64
_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
;
2015-11-06 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.670(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0414(17)
_cell_length_b                   16.004(4)
_cell_length_c                   16.841(4)
_cell_measurement_reflns_used    7293
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.45
_cell_volume                     1876.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13126
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.7298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3299
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0220
_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/[σ²(Fo²)+(0.0750P)²+0.0024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                2949
_reflns_number_total             3299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra16821c2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7226384
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
Cd1 Cd 0.26954(3) 0.464000(12) 0.037595(11) 0.03925(12) Uani 1 1 d .
Cl1 Cl -0.03821(11) 0.53990(4) 0.09249(4) 0.0439(2) Uani 1 1 d .
Cl2 Cl 0.43862(10) 0.60505(4) 0.02107(5) 0.04734(19) Uani 1 1 d .
C19 C 0.5733(5) 0.46352(18) 0.1987(2) 0.0506(8) Uani 1 1 d .
H19 H 0.6314 0.5026 0.1693 0.061 Uiso 1 1 calc R
C11 C 0.1173(4) 0.25950(16) 0.05444(16) 0.0389(6) Uani 1 1 d .
C1 C 0.2685(4) -0.10304(16) -0.07216(17) 0.0372(6) Uani 1 1 d .
C10 C 0.0508(4) 0.24681(17) -0.02634(17) 0.0458(7) Uani 1 1 d .
H10 H -0.0114 0.2899 -0.0570 0.055 Uiso 1 1 calc R
C18 C 0.6665(5) 0.4402(3) 0.2728(2) 0.0651(10) Uani 1 1 d .
H18 H 0.7851 0.4630 0.2934 0.078 Uiso 1 1 calc R
C12 C 0.2089(4) 0.19555(18) 0.09912(17) 0.0441(6) Uani 1 1 d .
H12 H 0.2550 0.2038 0.1533 0.053 Uiso 1 1 calc R
C13 C 0.2331(4) 0.11830(17) 0.06372(19) 0.0440(6) Uani 1 1 d .
H13 H 0.2937 0.0751 0.0947 0.053 Uiso 1 1 calc R
C15 C 0.3172(4) 0.37706(16) 0.20900(15) 0.0392(6) Uani 1 1 d .
C8 C 0.1680(4) 0.10530(17) -0.01661(18) 0.0414(6) Uani 1 1 d .
C7 C 0.1935(5) 0.02568(17) -0.0557(2) 0.0448(6) Uani 1 1 d U
C9 C 0.0764(4) 0.17050(17) -0.06170(18) 0.0464(7) Uani 1 1 d .
H9 H 0.0321 0.1627 -0.1161 0.056 Uiso 1 1 calc R
C6 C 0.1982(4) -0.06901(18) -0.14564(18) 0.0435(6) Uani 1 1 d U
C2 C 0.3279(4) -0.18456(18) -0.06380(18) 0.0455(7) Uani 1 1 d .
H2 H 0.3737 -0.2073 -0.0138 0.055 Uiso 1 1 calc R
C14 C 0.1172(4) 0.34981(19) 0.17477(17) 0.0455(6) Uani 1 1 d .
H14A H 0.0902 0.2970 0.1990 0.055 Uiso 1 1 calc R
H14B H 0.0265 0.3907 0.1891 0.055 Uiso 1 1 calc R
C16 C 0.4056(5) 0.3501(2) 0.28366(17) 0.0555(8) Uani 1 1 d .
H16 H 0.3464 0.3103 0.3119 0.067 Uiso 1 1 calc R
C3 C 0.3163(4) -0.23114(18) -0.13316(18) 0.0497(7) Uani 1 1 d .
H3 H 0.3554 -0.2867 -0.1303 0.060 Uiso 1 1 calc R
C4 C 0.2466(5) -0.1959(2) -0.2078(2) 0.0587(8) Uani 1 1 d .
H4 H 0.2409 -0.2287 -0.2537 0.070 Uiso 1 1 calc R
C17 C 0.5804(6) 0.3822(3) 0.31571(19) 0.0672(10) Uani 1 1 d .
H17 H 0.6402 0.3650 0.3661 0.081 Uiso 1 1 calc R
C5 C 0.1864(5) -0.1144(2) -0.21532(19) 0.0582(8) Uani 1 1 d .
H5 H 0.1400 -0.0911 -0.2651 0.070 Uiso 1 1 calc R
O1 O 0.2668(3) -0.04115(12) -0.01407(15) 0.0491(5) Uani 1 1 d .
N1 N 0.1487(4) 0.01409(14) -0.13293(15) 0.0454(5) Uani 1 1 d U
N2 N 0.0875(3) 0.34002(13) 0.08680(14) 0.0428(5) Uani 1 1 d .
H2A H -0.0390 0.3515 0.0707 0.051 Uiso 1 1 calc R
N3 N 0.4028(3) 0.43257(15) 0.16707(13) 0.0399(5) 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
N3 Cd1 Cl1 159.40(6) . 3_565
N3 Cd1 N2 71.12(8) . .
Cl1 Cd1 N2 88.44(6) 3_565 .
N3 Cd1 Cl2 99.47(6) . .
Cl1 Cd1 Cl2 100.10(3) 3_565 .
N2 Cd1 Cl2 165.89(5) . .
N3 Cd1 Cl2 91.95(6) . 3_665
Cl1 Cd1 Cl2 95.81(3) 3_565 3_665
N2 Cd1 Cl2 104.53(5) . 3_665
Cl2 Cd1 Cl2 85.90(3) . 3_665
N3 Cd1 Cl1 90.42(6) . .
Cl1 Cd1 Cl1 82.26(3) 3_565 .
N2 Cd1 Cl1 77.10(5) . .
Cl2 Cd1 Cl1 92.83(3) . .
Cl2 Cd1 Cl1 177.47(2) 3_665 .
Cd1 Cl1 Cd1 97.74(3) 3_565 .
Cd1 Cl2 Cd1 94.10(3) . 3_665
N3 C19 C18 122.8(3) . .
N3 C19 H19 118.6 . .
C18 C19 H19 118.6 . .
C12 C11 C10 119.4(3) . .
C12 C11 N2 123.2(3) . .
C10 C11 N2 117.4(2) . .
C2 C1 C6 122.2(3) . .
C2 C1 O1 129.7(3) . .
C6 C1 O1 108.1(2) . .
C9 C10 C11 120.4(3) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C19 C18 C17 118.3(3) . .
C19 C18 H18 120.8 . .
C17 C18 H18 120.8 . .
C11 C12 C13 120.3(3) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C8 C13 C12 120.7(3) . .
C8 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
N3 C15 C16 120.8(3) . .
N3 C15 C14 117.5(2) . .
C16 C15 C14 121.6(3) . .
C13 C8 C9 118.8(3) . .
C13 C8 C7 122.0(3) . .
C9 C8 C7 119.2(3) . .
N1 C7 O1 115.1(3) . .
N1 C7 C8 123.1(3) . .
O1 C7 C8 121.7(3) . .
C10 C9 C8 120.5(3) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C5 C6 C1 121.9(3) . .
C5 C6 N1 130.5(3) . .
C1 C6 N1 107.6(2) . .
C1 C2 C3 116.7(3) . .
C1 C2 H2 121.6 . .
C3 C2 H2 121.6 . .
N2 C14 C15 113.5(2) . .
N2 C14 H14A 108.9 . .
C15 C14 H14A 108.9 . .
N2 C14 H14B 108.9 . .
C15 C14 H14B 108.9 . .
H14A C14 H14B 107.7 . .
C17 C16 C15 119.7(3) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C2 C3 C4 120.8(3) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 121.9(3) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C16 C17 C18 119.3(3) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
C6 C5 C4 116.5(3) . .
C6 C5 H5 121.7 . .
C4 C5 H5 121.7 . .
C7 O1 C1 104.1(3) . .
C7 N1 C6 105.0(2) . .
C11 N2 C14 118.3(2) . .
C11 N2 Cd1 117.74(16) . .
C14 N2 Cd1 103.91(16) . .
C11 N2 H2A 105.2 . .
C14 N2 H2A 105.2 . .
Cd1 N2 H2A 105.2 . .
C19 N3 C15 119.1(2) . .
C19 N3 Cd1 120.8(2) . .
C15 N3 Cd1 119.75(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.296(2) .
Cd1 Cl1 2.5260(9) 3_565
Cd1 N2 2.566(2) .
Cd1 Cl2 2.5866(9) .
Cd1 Cl2 2.6519(8) 3_665
Cd1 Cl1 2.7622(9) .
Cl1 Cd1 2.5260(9) 3_565
Cl2 Cd1 2.6519(8) 3_665
C19 N3 1.333(4) .
C19 C18 1.370(5) .
C19 H19 0.9300 .
C11 C12 1.372(4) .
C11 C10 1.385(4) .
C11 N2 1.427(3) .
C1 C2 1.371(4) .
C1 C6 1.374(4) .
C1 O1 1.394(3) .
C10 C9 1.382(4) .
C10 H10 0.9300 .
C18 C17 1.372(6) .
C18 H18 0.9300 .
C12 C13 1.394(4) .
C12 H12 0.9300 .
C13 C8 1.377(4) .
C13 H13 0.9300 .
C15 N3 1.334(4) .
C15 C16 1.385(4) .
C15 C14 1.504(4) .
C8 C9 1.391(4) .
C8 C7 1.457(4) .
C7 N1 1.305(4) .
C7 O1 1.339(4) .
C9 H9 0.9300 .
C6 C5 1.372(4) .
C6 N1 1.399(4) .
C2 C3 1.378(4) .
C2 H2 0.9300 .
C14 N2 1.473(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C16 C17 1.368(5) .
C16 H16 0.9300 .
C3 C4 1.397(4) .
C3 H3 0.9300 .
C4 C5 1.372(4) .
C4 H4 0.9300 .
C17 H17 0.9300 .
C5 H5 0.9300 .
N2 H2A 0.9100 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 Cd1 Cl1 Cd1 -160.68(6) . 3_565
Cl1 Cd1 Cl1 Cd1 0.0 3_565 3_565
N2 Cd1 Cl1 Cd1 -90.17(6) . 3_565
Cl2 Cd1 Cl1 Cd1 99.82(3) . 3_565
Cl2 Cd1 Cl1 Cd1 40.2(5) 3_665 3_565
N3 Cd1 Cl2 Cd1 91.29(6) . 3_665
Cl1 Cd1 Cl2 Cd1 -95.18(3) 3_565 3_665
N2 Cd1 Cl2 Cd1 138.3(2) . 3_665
Cl2 Cd1 Cl2 Cd1 0.0 3_665 3_665
Cl1 Cd1 Cl2 Cd1 -177.81(2) . 3_665
C12 C11 C10 C9 0.0(4) . .
N2 C11 C10 C9 179.4(2) . .
N3 C19 C18 C17 0.3(5) . .
C10 C11 C12 C13 -0.6(4) . .
N2 C11 C12 C13 179.9(2) . .
C11 C12 C13 C8 0.9(4) . .
C12 C13 C8 C9 -0.5(4) . .
C12 C13 C8 C7 179.1(3) . .
C13 C8 C7 N1 -173.7(3) . .
C9 C8 C7 N1 5.9(4) . .
C13 C8 C7 O1 5.8(4) . .
C9 C8 C7 O1 -174.6(3) . .
C11 C10 C9 C8 0.4(4) . .
C13 C8 C9 C10 -0.2(4) . .
C7 C8 C9 C10 -179.8(3) . .
C2 C1 C6 C5 -1.2(4) . .
O1 C1 C6 C5 178.4(3) . .
C2 C1 C6 N1 179.2(3) . .
O1 C1 C6 N1 -1.2(3) . .
C6 C1 C2 C3 0.9(4) . .
O1 C1 C2 C3 -178.6(3) . .
N3 C15 C14 N2 38.2(3) . .
C16 C15 C14 N2 -145.9(3) . .
N3 C15 C16 C17 1.7(4) . .
C14 C15 C16 C17 -174.1(3) . .
C1 C2 C3 C4 -0.2(4) . .
C2 C3 C4 C5 -0.3(5) . .
C15 C16 C17 C18 -0.7(5) . .
C19 C18 C17 C16 -0.2(5) . .
C1 C6 C5 C4 0.7(5) . .
N1 C6 C5 C4 -179.8(3) . .
C3 C4 C5 C6 0.0(5) . .
N1 C7 O1 C1 -0.1(3) . .
C8 C7 O1 C1 -179.6(3) . .
C2 C1 O1 C7 -179.6(3) . .
C6 C1 O1 C7 0.8(3) . .
O1 C7 N1 C6 -0.6(3) . .
C8 C7 N1 C6 178.9(3) . .
C5 C6 N1 C7 -178.5(3) . .
C1 C6 N1 C7 1.1(3) . .
C12 C11 N2 C14 -13.8(4) . .
C10 C11 N2 C14 166.7(2) . .
C12 C11 N2 Cd1 112.4(2) . .
C10 C11 N2 Cd1 -67.0(3) . .
C15 C14 N2 C11 92.6(3) . .
C15 C14 N2 Cd1 -40.1(3) . .
N3 Cd1 N2 C11 -107.6(2) . .
Cl1 Cd1 N2 C11 75.05(18) 3_565 .
Cl2 Cd1 N2 C11 -157.26(17) . .
Cl2 Cd1 N2 C11 -20.54(19) 3_665 .
Cl1 Cd1 N2 C11 157.47(19) . .
N3 Cd1 N2 C14 25.36(16) . .
Cl1 Cd1 N2 C14 -152.00(16) 3_565 .
Cl2 Cd1 N2 C14 -24.3(3) . .
Cl2 Cd1 N2 C14 112.40(16) 3_665 .
Cl1 Cd1 N2 C14 -69.59(16) . .
C18 C19 N3 C15 0.6(4) . .
C18 C19 N3 Cd1 -173.6(2) . .
C16 C15 N3 C19 -1.6(4) . .
C14 C15 N3 C19 174.3(3) . .
C16 C15 N3 Cd1 172.7(2) . .
C14 C15 N3 Cd1 -11.5(3) . .
Cl1 Cd1 N3 C19 173.27(15) 3_565 .
N2 Cd1 N3 C19 165.8(2) . .
Cl2 Cd1 N3 C19 -25.1(2) . .
Cl2 Cd1 N3 C19 61.1(2) 3_665 .
Cl1 Cd1 N3 C19 -118.0(2) . .
Cl1 Cd1 N3 C15 -0.8(3) 3_565 .
N2 Cd1 N3 C15 -8.36(19) . .
Cl2 Cd1 N3 C15 160.77(19) . .
Cl2 Cd1 N3 C15 -113.1(2) 3_665 .
Cl1 Cd1 N3 C15 67.8(2) . .
