#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:23:31 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190146 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/09/7040959.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_7040959
loop_
_publ_author_name
'Yan, Yong'
'Chen, Jun'
'Zhang, Ning-Ning'
'Wang, Ming-Sheng'
'Sun, Cai'
'Xing, Xiu-Shuang'
'Li, Rong'
'Xu, Jian-Gang'
'Zheng, Fa-Kun'
'Guo, Guo-Cong'
_publ_section_title
;
 Grinding size-dependent mechanoresponsive luminescent Cd(ii) coordination
 polymer.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18074
_journal_page_last               18078
_journal_paper_doi               10.1039/c6dt03794a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C26 H27 Cd N2 O8'
_chemical_formula_sum            'C26 H27 Cd N2 O8'
_chemical_formula_weight         607.89
_chemical_name_systematic        {[Cd(L)(DMF)(H2O)2].H2O}n
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-09-29 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.340(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.019(4)
_cell_length_b                   7.2862(13)
_cell_length_c                   20.303(4)
_cell_measurement_reflns_used    6223
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2542.8(9)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31120
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         3.008
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'faint yellow'
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5757
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0642P)²+3.4475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4669
_reflns_number_total             5757
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03794a2.cif
_cod_data_source_block           14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 

 Adding full bibliography for 7040959.cif.
;
_cod_database_code               7040959
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.08029(2) 0.74236(3) 0.45634(2) 0.03019(8) Uani 1 1 d D .
O1 O 0.06591(12) 0.6579(4) 0.32504(11) 0.0454(5) Uani 1 1 d D .
C4 C 0.14048(15) 0.7054(4) 0.22833(14) 0.0284(5) Uani 1 1 d . .
H4A H 0.0864 0.7061 0.2058 0.034 Uiso 1 1 calc R U
C8 C 0.13677(16) 0.7012(4) 0.35059(15) 0.0296(5) Uani 1 1 d . .
C5 C 0.18011(15) 0.6975(4) 0.30369(14) 0.0277(5) Uani 1 1 d . .
C9 C 0.14235(16) 0.7771(4) 0.60489(14) 0.0299(6) Uani 1 1 d . .
C1 C 0.30378(15) 0.6899(4) 0.29666(15) 0.0310(6) Uani 1 1 d . .
O7 O -0.05623(13) 0.7075(4) 0.41109(13) 0.0507(6) Uani 1 1 d . .
C3 C 0.18267(15) 0.7121(4) 0.18682(14) 0.0265(5) Uani 1 1 d . .
C2 C 0.26339(15) 0.7075(4) 0.22086(15) 0.0299(6) Uani 1 1 d . .
H2A H 0.2912 0.7162 0.1928 0.036 Uiso 1 1 calc R U
N2 N -0.17562(15) 0.7082(4) 0.31539(16) 0.0439(6) Uani 1 1 d . .
O3 O 0.06931(12) 0.7801(3) 0.57243(11) 0.0413(5) Uani 1 1 d . .
C6 C 0.26122(15) 0.6890(4) 0.33784(14) 0.0313(6) Uani 1 1 d . .
H6A H 0.2869 0.6825 0.3884 0.038 Uiso 1 1 calc R U
N1 N 0.38436(13) 0.6767(4) 0.32824(13) 0.0409(6) Uani 1 1 d . .
H1A H 0.4101 0.7184 0.3055 0.049 Uiso 1 1 calc R U
C15 C 0.50610(16) 0.5299(4) 0.41145(15) 0.0365(6) Uani 1 1 d . .
C16 C 0.57219(16) 0.6349(5) 0.45382(15) 0.0396(7) Uani 1 1 d . .
C21 C 0.64814(17) 0.5653(5) 0.46639(17) 0.0457(8) Uani 1 1 d . .
C14 C 0.51286(18) 0.3638(5) 0.37972(17) 0.0409(7) Uani 1 1 d . .
C10 C -0.09915(18) 0.7035(5) 0.34486(19) 0.0446(7) Uani 1 1 d . .
H10A H -0.0753 0.6966 0.3134 0.053 Uiso 1 1 calc R U
O5 O 0.07750(17) 0.4317(4) 0.47018(16) 0.0584(7) Uani 1 1 d D .
HO5A H 0.047(2) 0.370(6) 0.4339(18) 0.088 Uiso 1 1 d D U
H05B H 0.083(3) 0.384(7) 0.513(3) 0.088 Uiso 1 1 d . U
O2 O 0.17322(13) 0.7479(3) 0.41546(12) 0.0433(6) Uani 1 1 d . .
O4 O 0.18272(13) 0.7640(4) 0.57096(12) 0.0533(7) Uani 1 1 d . .
O6 O 0.04760(18) 1.0313(4) 0.41657(19) 0.0685(9) Uani 1 1 d D .
HO6A H 0.011(2) 1.078(7) 0.424(3) 0.103 Uiso 1 1 d D U
H06B H 0.058(3) 1.083(8) 0.387(3) 0.103 Uiso 1 1 d . U
C7 C 0.42539(16) 0.5926(5) 0.39956(16) 0.0411(7) Uani 1 1 d . .
H7A H 0.3959 0.4882 0.4037 0.049 Uiso 1 1 calc R U
H7B H 0.4298 0.6805 0.4370 0.049 Uiso 1 1 calc R U
C22 C 0.65393(19) 0.3964(6) 0.4366(2) 0.0557(10) Uani 1 1 d . .
H22A H 0.7031 0.3508 0.4463 0.067 Uiso 1 1 calc R U
C23 C 0.5887(2) 0.2935(5) 0.3928(2) 0.0469(8) Uani 1 1 d . .
C19 C 0.7098(3) 0.8329(8) 0.5373(2) 0.0765(13) Uani 1 1 d . .
H19A H 0.7543 0.9014 0.5637 0.092 Uiso 1 1 calc R U
C17 C 0.5697(2) 0.8059(5) 0.4859(2) 0.0545(9) Uani 1 1 d . .
H17A H 0.5218 0.8542 0.4792 0.065 Uiso 1 1 calc R U
C24 C 0.5945(3) 0.1242(6) 0.3614(3) 0.0691(12) Uani 1 1 d . .
H24A H 0.6433 0.0763 0.3715 0.083 Uiso 1 1 calc R U
C11 C -0.2193(2) 0.6968(6) 0.2365(2) 0.0626(11) Uani 1 1 d . .
H11A H -0.2740 0.7021 0.2239 0.094 Uiso 1 1 calc R U
H11B H -0.2052 0.7977 0.2141 0.094 Uiso 1 1 calc R U
H11C H -0.2074 0.5833 0.2194 0.094 Uiso 1 1 calc R U
C12 C -0.2180(2) 0.7241(6) 0.3597(3) 0.0599(10) Uani 1 1 d . .
H12A H -0.2729 0.7253 0.3288 0.090 Uiso 1 1 calc R U
H12B H -0.2058 0.6216 0.3924 0.090 Uiso 1 1 calc R U
H12C H -0.2036 0.8360 0.3872 0.090 Uiso 1 1 calc R U
C18 C 0.6355(3) 0.9012(7) 0.5264(2) 0.0765(13) Uani 1 1 d . .
H18A H 0.6320 1.0125 0.5472 0.092 Uiso 1 1 calc R U
C20 C 0.7152(2) 0.6727(7) 0.5100(2) 0.0673(12) Uani 1 1 d . .
H20A H 0.7643 0.6274 0.5193 0.081 Uiso 1 1 calc R U
C25 C 0.5293(4) 0.0296(6) 0.3164(3) 0.0830(15) Uani 1 1 d . .
H25A H 0.5342 -0.0800 0.2952 0.100 Uiso 1 1 calc R U
C26 C 0.4553(3) 0.0977(6) 0.3021(3) 0.0755(12) Uani 1 1 d . .
H26A H 0.4113 0.0337 0.2710 0.091 Uiso 1 1 calc R U
C13 C 0.4471(2) 0.2560(5) 0.3332(2) 0.0526(9) Uani 1 1 d . .
H13A H 0.3973 0.2959 0.3242 0.063 Uiso 1 1 calc R U
O1W O 0.05779(17) 0.2515(4) 0.30948(16) 0.0579(7) Uani 1 1 d D .
H1WA H 0.059(3) 0.3674(15) 0.311(2) 0.087 Uiso 1 1 d D U
H1WB H 0.020(2) 0.222(5) 0.2699(17) 0.087 Uiso 1 1 d D U
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'
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
O6 Cd1 O2 89.48(9) . .
O6 Cd1 O5 162.93(12) . .
O2 Cd1 O5 97.25(9) . .
O6 Cd1 O4 106.39(12) . .
O2 Cd1 O4 85.05(8) . .
O5 Cd1 O4 89.87(10) . .
O6 Cd1 O7 82.65(10) . .
O2 Cd1 O7 139.66(8) . .
O5 Cd1 O7 82.08(10) . .
O4 Cd1 O7 135.13(8) . .
O6 Cd1 O3 96.62(10) . .
O2 Cd1 O3 138.62(8) . .
O5 Cd1 O3 88.69(9) . .
O4 Cd1 O3 53.92(7) . .
O7 Cd1 O3 81.70(8) . .
O6 Cd1 O1 87.83(10) . .
O2 Cd1 O1 52.32(7) . .
O5 Cd1 O1 83.99(9) . .
O4 Cd1 O1 135.39(7) . .
O7 Cd1 O1 87.75(7) . .
O3 Cd1 O1 167.90(7) . .
O6 Cd1 C9 103.41(11) . .
O2 Cd1 C9 111.58(8) . .
O5 Cd1 C9 88.73(9) . .
O4 Cd1 C9 26.62(8) . .
O7 Cd1 C9 108.74(8) . .
O3 Cd1 C9 27.31(8) . .
O1 Cd1 C9 160.91(8) . .
C8 O1 Cd1 83.99(16) . .
C5 C4 C3 119.2(2) . .
O2 C8 O1 121.2(2) . .
O2 C8 C5 117.9(2) . .
O1 C8 C5 121.0(2) . .
C4 C5 C6 120.9(2) . .
C4 C5 C8 120.8(2) . .
C6 C5 C8 118.4(2) . .
O4 C9 O3 121.3(3) . .
O4 C9 C3 118.4(2) . 4_576
O3 C9 C3 120.3(2) . 4_576
O4 C9 Cd1 57.10(15) . .
O3 C9 Cd1 64.26(15) . .
C3 C9 Cd1 175.04(19) 4_576 .
N1 C1 C6 122.2(2) . .
N1 C1 C2 119.4(2) . .
C6 C1 C2 118.3(2) . .
C10 O7 Cd1 121.8(2) . .
C2 C3 C4 120.0(2) . .
C2 C3 C9 118.9(2) . 4_575
C4 C3 C9 121.2(2) . 4_575
C3 C2 C1 121.2(2) . .
C10 N2 C12 121.4(3) . .
C10 N2 C11 119.8(3) . .
C12 N2 C11 118.7(3) . .
C9 O3 Cd1 88.43(17) . .
C1 C6 C5 120.3(2) . .
C1 N1 C7 120.3(2) . .
C14 C15 C16 121.1(3) . .
C14 C15 C7 118.2(3) . .
C16 C15 C7 120.8(3) . .
C15 C16 C17 124.2(3) . .
C15 C16 C21 118.7(3) . .
C17 C16 C21 117.0(3) . .
C22 C21 C20 122.3(3) . .
C22 C21 C16 119.4(3) . .
C20 C21 C16 118.4(4) . .
C15 C14 C13 123.3(3) . .
C15 C14 C23 120.1(3) . .
C13 C14 C23 116.6(3) . .
O7 C10 N2 125.4(3) . .
C8 O2 Cd1 102.45(18) . .
C9 O4 Cd1 96.28(18) . .
N1 C7 C15 111.1(2) . .
C21 C22 C23 122.4(3) . .
C22 C23 C24 122.5(3) . .
C22 C23 C14 118.2(3) . .
C24 C23 C14 119.4(4) . .
C20 C19 C18 119.8(4) . .
C18 C17 C16 121.6(4) . .
C25 C24 C23 121.2(4) . .
C17 C18 C19 120.8(5) . .
C19 C20 C21 122.3(4) . .
C24 C25 C26 120.1(4) . .
C13 C26 C25 120.8(5) . .
C26 C13 C14 122.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.245(3) .
Cd1 O2 2.252(2) .
Cd1 O5 2.284(3) .
Cd1 O4 2.314(2) .
Cd1 O7 2.368(2) .
Cd1 O3 2.469(2) .
Cd1 O1 2.634(2) .
Cd1 C9 2.740(3) .
O1 C8 1.259(3) .
C4 C5 1.388(4) .
C4 C3 1.391(4) .
C8 O2 1.245(3) .
C8 C5 1.503(4) .
C5 C6 1.396(4) .
C9 O4 1.235(4) .
C9 O3 1.257(3) .
C9 C3 1.507(4) 4_576
C1 N1 1.389(3) .
C1 C6 1.391(4) .
C1 C2 1.401(4) .
O7 C10 1.239(4) .
C3 C2 1.388(4) .
C3 C9 1.507(4) 4_575
N2 C10 1.315(4) .
N2 C12 1.447(5) .
N2 C11 1.458(5) .
N1 C7 1.454(4) .
C15 C14 1.403(4) .
C15 C16 1.407(4) .
C15 C7 1.519(4) .
C16 C17 1.417(5) .
C16 C21 1.447(4) .
C21 C22 1.396(5) .
C21 C20 1.434(5) .
C14 C13 1.436(5) .
C14 C23 1.444(4) .
C22 C23 1.396(6) .
C23 C24 1.414(6) .
C19 C20 1.316(7) .
C19 C18 1.422(7) .
C17 C18 1.357(6) .
C24 C25 1.371(7) .
C25 C26 1.400(7) .
C26 C13 1.355(6) .
