#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:39:14 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/97/7049712.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_7049712
loop_
_publ_author_name
'Zhu, Li-Na'
'Deng, Zhao-Peng'
'Ng, Seik Weng'
'Huo, Li-Hua'
'Gao, Shan'
_publ_section_title
;
 Cd(ii) coordination polymers constructed from bis(pyridyl) ligands with
 an asymmetric spacer in chelating mode and diverse organic
 dicarboxylates: syntheses, structural evolutions and properties.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7589
_journal_page_last               7601
_journal_paper_doi               10.1039/c9dt00840c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'Cd2 (H2 O)2 (C15 H20 N4) (C8 H4 O4)2'
_chemical_formula_sum            'C31 H32 Cd2 N4 O10'
_chemical_formula_weight         845.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-04-01 deposited with the CCDC.    2019-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.924(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2370(9)
_cell_length_b                   22.198(2)
_cell_length_c                   15.1244(9)
_cell_measurement_reflns_used    3353
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5623
_cell_measurement_theta_min      3.3383
_cell_volume                     4596.4(6)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2013)
;
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.1442
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16926
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         3.338
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       prism
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         10488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0902P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.2538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4519
_reflns_number_total             10488
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00840c2.cif
_cod_data_source_block           a_sq_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7049708--7049720.cif.'
_cod_original_cell_volume        4596.3(7)
_cod_database_code               7049712
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.8223
_shelx_estimated_absorpt_t_max   0.8762
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.47290(4) 0.07699(3) 0.64976(4) 0.0616(3) Uani 1 1 d . .
Cd2 Cd 0.29664(5) 0.40799(4) 0.78795(4) 0.0702(3) Uani 1 1 d . .
O1 O 0.3803(5) 0.0623(3) 0.7593(4) 0.081(2) Uani 1 1 d . .
O2 O 0.5323(5) 0.0890(4) 0.8144(4) 0.103(3) Uani 1 1 d . .
O3 O 0.6897(5) 0.0896(3) 1.1448(4) 0.081(2) Uani 1 1 d . .
O4 O 0.5993(5) 0.0939(4) 1.2441(4) 0.093(2) Uani 1 1 d . .
O5 O 0.4376(4) 0.0843(3) 0.4709(4) 0.0726(19) Uani 1 1 d . .
O6 O 0.3226(5) 0.0761(3) 0.5429(4) 0.079(2) Uani 1 1 d . .
O7 O -0.0243(5) 0.0889(4) 0.3819(5) 0.099(3) Uani 1 1 d . .
O8 O -0.0700(5) 0.0862(4) 0.2301(5) 0.101(3) Uani 1 1 d . .
O1W O 0.4696(4) -0.0273(3) 0.6389(4) 0.0681(17) Uani 1 1 d . .
H11 H 0.4459 -0.0428 0.6786 0.102 Uiso 1 1 d R U
H12 H 0.5274 -0.0386 0.6450 0.102 Uiso 1 1 d R U
O2W O 0.2956(5) 0.5120(3) 0.7954(5) 0.099(2) Uani 1 1 d . .
H21 H 0.2381 0.5251 0.7782 0.148 Uiso 1 1 d R U
H22 H 0.3291 0.5252 0.7618 0.148 Uiso 1 1 d R U
N2 N 0.2974(6) 0.3017(4) 0.8057(5) 0.089(3) Uani 1 1 d . .
H2 H 0.3586 0.2900 0.8264 0.107 Uiso 1 1 calc R U
N3 N 0.2562(5) 0.3959(4) 0.9263(5) 0.072(2) Uani 1 1 d . .
H9 H 0.1923 0.3989 0.9132 0.086 Uiso 1 1 calc R U
C1 C 0.3701(6) 0.1972(4) 0.6836(4) 0.092(4) Uani 1 1 d G .
H1 H 0.3501 0.1697 0.7210 0.111 Uiso 1 1 calc R U
N1 N 0.4426(6) 0.1816(3) 0.6422(4) 0.091(3) Uani 1 1 d G .
C2 C 0.4727(6) 0.2227(5) 0.5863(5) 0.123(5) Uani 1 1 d G .
H2A H 0.5212 0.2122 0.5586 0.148 Uiso 1 1 calc R U
C3 C 0.4302(9) 0.2795(4) 0.5717(6) 0.201(10) Uani 1 1 d G .
H3 H 0.4503 0.3071 0.5343 0.242 Uiso 1 1 calc R U
C4 C 0.3577(9) 0.2952(3) 0.6131(7) 0.151(7) Uani 1 1 d G .
H4 H 0.3293 0.3332 0.6034 0.181 Uiso 1 1 calc R U
C5 C 0.3277(6) 0.2540(5) 0.6691(6) 0.108(4) Uani 1 1 d G .
C6 C 0.2543(10) 0.2698(6) 0.7179(9) 0.125(5) Uani 1 1 d . .
H6A H 0.2228 0.2332 0.7302 0.150 Uiso 1 1 calc R U
H6B H 0.2046 0.2951 0.6785 0.150 Uiso 1 1 calc R U
C7 C 0.2468(13) 0.2880(6) 0.8788(10) 0.134(5) Uani 1 1 d . .
H7 H 0.1764 0.2938 0.8523 0.161 Uiso 1 1 calc R U
C8 C 0.2813(8) 0.3313(6) 0.9565(7) 0.091(3) Uani 1 1 d . .
H8D H 0.3515 0.3276 0.9812 0.109 Uiso 1 1 calc R U
H8E H 0.2515 0.3213 1.0050 0.109 Uiso 1 1 calc R U
C9 C 0.2638(18) 0.2230(8) 0.9189(11) 0.209(10) Uani 1 1 d . .
H9A H 0.2421 0.1943 0.8701 0.313 Uiso 1 1 calc R U
H9B H 0.3321 0.2171 0.9479 0.313 Uiso 1 1 calc R U
H9C H 0.2276 0.2176 0.9633 0.313 Uiso 1 1 calc R U
C10 C 0.2952(7) 0.4386(5) 0.9966(6) 0.076(3) Uani 1 1 d . .
H10A H 0.2749 0.4785 0.9726 0.091 Uiso 1 1 calc R U
H10B H 0.3659 0.4372 1.0109 0.091 Uiso 1 1 calc R U
C11 C 0.2670(4) 0.4308(4) 1.0841(3) 0.076(3) Uani 1 1 d G .
C12 C 0.3355(3) 0.4293(5) 1.1696(4) 0.131(6) Uani 1 1 d G .
H12A H 0.4018 0.4307 1.1736 0.157 Uiso 1 1 calc R U
C13 C 0.3048(4) 0.4257(5) 1.2492(3) 0.168(8) Uani 1 1 d G .
H13 H 0.3506 0.4247 1.3064 0.201 Uiso 1 1 calc R U
C14 C 0.2057(4) 0.4236(5) 1.2432(3) 0.152(7) Uani 1 1 d G .
H14A H 0.1852 0.4212 1.2964 0.183 Uiso 1 1 calc R U
N4 N 0.1372(3) 0.4251(3) 1.1577(4) 0.076(2) Uani 1 1 d G .
C15 C 0.1679(3) 0.4287(3) 1.0781(3) 0.059(2) Uani 1 1 d G .
H15 H 0.1221 0.4297 1.0209 0.071 Uiso 1 1 calc R U
C16 C 0.4512(7) 0.0746(4) 0.8251(5) 0.059(2) Uani 1 1 d . .
C17 C 0.4422(3) 0.0734(3) 0.9230(2) 0.055(2) Uani 1 1 d G .
C18 C 0.3519(3) 0.0638(3) 0.9392(3) 0.066(3) Uani 1 1 d G .
H18 H 0.2967 0.0582 0.8901 0.079 Uiso 1 1 calc R U
C19 C 0.3442(3) 0.0624(4) 1.0289(3) 0.093(4) Uani 1 1 d G .
H19A H 0.2838 0.0560 1.0397 0.112 Uiso 1 1 calc R U
C20 C 0.4268(4) 0.0707(3) 1.1022(3) 0.079(3) Uani 1 1 d G .
H20 H 0.4217 0.0698 1.1622 0.094 Uiso 1 1 calc R U
C21 C 0.5171(3) 0.0803(3) 1.0860(3) 0.056(2) Uani 1 1 d G .
C22 C 0.5248(3) 0.0816(3) 0.9963(3) 0.055(2) Uani 1 1 d G .
H22A H 0.5853 0.0881 0.9855 0.066 Uiso 1 1 calc R U
C23 C 0.6083(8) 0.0872(5) 1.1658(6) 0.076(3) Uani 1 1 d . .
C24 C 0.3483(7) 0.0839(4) 0.4713(6) 0.065(2) Uani 1 1 d . .
C25 C 0.2703(3) 0.0899(3) 0.3820(3) 0.061(2) Uani 1 1 d G .
C26 C 0.2923(3) 0.0993(4) 0.2990(4) 0.105(5) Uani 1 1 d G .
H26 H 0.3570 0.1019 0.2976 0.126 Uiso 1 1 calc R U
C27 C 0.2174(5) 0.1049(5) 0.2182(3) 0.144(7) Uani 1 1 d G .
H27 H 0.2321 0.1112 0.1626 0.173 Uiso 1 1 calc R U
C28 C 0.1206(4) 0.1011(5) 0.2203(3) 0.135(6) Uani 1 1 d G .
H28 H 0.0705 0.1048 0.1661 0.163 Uiso 1 1 calc R U
C29 C 0.0986(3) 0.0917(4) 0.3033(4) 0.078(3) Uani 1 1 d G .
C30 C 0.1735(4) 0.0861(3) 0.3841(3) 0.067(3) Uani 1 1 d G .
H30 H 0.1588 0.0798 0.4397 0.080 Uiso 1 1 calc R U
C31 C -0.0033(7) 0.0882(5) 0.3060(8) 0.077(3) 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'
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 N4 140.3(12) . 4_665
O6 Cd1 O1W 86.9(2) . .
N4 Cd1 O1W 89.1(14) 4_665 .
O6 Cd1 N1 81.5(2) . .
N4 Cd1 N1 101.0(13) 4_665 .
O1W Cd1 N1 168.2(2) . .
O6 Cd1 O1 84.4(2) . .
N4 Cd1 O1 134.5(10) 4_665 .
O1W Cd1 O1 84.8(2) . .
N1 Cd1 O1 92.3(3) . .
O6 Cd1 O2 136.1(2) . .
N4 Cd1 O2 83.4(13) 4_665 .
O1W Cd1 O2 100.2(3) . .
N1 Cd1 O2 87.1(3) . .
O1 Cd1 O2 53.7(2) . .
O6 Cd1 O5 52.9(2) . .
N4 Cd1 O5 87.7(12) 4_665 .
O1W Cd1 O5 89.7(2) . .
N1 Cd1 O5 84.7(2) . .
O1 Cd1 O5 137.22(19) . .
O2 Cd1 O5 166.5(3) . .
O6 Cd1 C16 110.4(3) . .
N4 Cd1 C16 109.2(12) 4_665 .
O1W Cd1 C16 92.5(2) . .
N1 Cd1 C16 89.9(3) . .
O1 Cd1 C16 26.7(2) . .
O2 Cd1 C16 27.0(2) . .
O5 Cd1 C16 163.0(2) . .
O3 Cd2 O8 92.5(3) 4_565 4_666
O3 Cd2 O2W 90.6(2) 4_565 .
O8 Cd2 O2W 88.8(3) 4_666 .
O3 Cd2 N3 126.1(3) 4_565 .
O8 Cd2 N3 141.2(3) 4_666 .
O2W Cd2 N3 93.7(3) . .
O3 Cd2 N2 96.4(3) 4_565 .
O8 Cd2 N2 96.9(3) 4_666 .
O2W Cd2 N2 170.7(3) . .
N3 Cd2 N2 77.2(3) . .
O3 Cd2 O7 146.3(3) 4_565 4_666
O8 Cd2 O7 53.8(2) 4_666 4_666
O2W Cd2 O7 88.0(2) . 4_666
N3 Cd2 O7 87.6(3) . 4_666
N2 Cd2 O7 89.5(3) . 4_666
C16 O1 Cd1 92.5(5) . .
C16 O2 Cd1 91.8(5) . .
C23 O3 Cd2 100.4(6) . 4_666
C24 O5 Cd1 84.5(5) . .
C24 O6 Cd1 99.8(6) . .
C31 O7 Cd2 86.8(5) . 4_565
C31 O8 Cd2 98.3(7) . 4_565
C6 N2 C7 113.4(11) . .
C6 N2 Cd2 112.7(8) . .
C7 N2 Cd2 107.2(7) . .
C10 N3 C8 113.2(8) . .
C10 N3 Cd2 117.0(6) . .
C8 N3 Cd2 106.5(6) . .
N1 C1 C5 120.0 . .
C1 N1 C2 120.0 . .
C1 N1 Cd1 111.9(5) . .
C2 N1 Cd1 126.4(5) . .
N1 C2 C3 120.0 . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C4 C5 C1 120.0 . .
C4 C5 C6 121.8(10) . .
C1 C5 C6 118.2(10) . .
C5 C6 N2 112.7(10) . .
C8 C7 N2 109.1(11) . .
C8 C7 C9 107.9(12) . .
N2 C7 C9 114.7(13) . .
C7 C8 N3 111.9(9) . .
N3 C10 C11 116.2(8) . .
C12 C11 C15 120.0 . .
C12 C11 C10 122.4(5) . .
C15 C11 C10 117.5(5) . .
C11 C12 C13 120.0 . .
C14 C13 C12 120.0 . .
C13 C14 N4 120.0 . .
C14 N4 C15 120.0 . .
C14 N4 Cd1 119.3(3) . 4_566
C15 N4 Cd1 120.7(3) . 4_566
N4 C15 C11 120.0 . .
O1 C16 O2 122.1(8) . .
O1 C16 C17 120.7(7) . .
O2 C16 C17 117.3(7) . .
C18 C17 C22 120.0 . .
C18 C17 C16 120.3(5) . .
C22 C17 C16 119.7(5) . .
C19 C18 C17 120.0 . .
C18 C19 C20 120.0 . .
C21 C20 C19 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 C23 119.6(5) . .
C20 C21 C23 120.4(5) . .
C21 C22 C17 120.0 . .
O4 C23 O3 124.8(9) . .
O4 C23 C21 118.9(9) . .
O3 C23 C21 116.2(7) . .
O6 C24 O5 122.4(8) . .
O6 C24 C25 118.2(8) . .
O5 C24 C25 119.3(8) . .
C26 C25 C30 120.0 . .
C26 C25 C24 122.1(5) . .
C30 C25 C24 117.9(5) . .
C27 C26 C25 120.0 . .
C26 C27 C28 120.0 . .
C27 C28 C29 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 C31 119.8(6) . .
C28 C29 C31 120.2(6) . .
C29 C30 C25 120.0 . .
O7 C31 O8 121.0(9) . .
O7 C31 C29 120.6(8) . .
O8 C31 C29 118.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.301(6) .
Cd1 N4 2.310(5) 4_665
Cd1 O1W 2.320(7) .
Cd1 N1 2.358(7) .
Cd1 O1 2.406(6) .
Cd1 O2 2.414(6) .
Cd1 O5 2.617(6) .
Cd2 O3 2.280(6) 4_565
Cd2 O8 2.302(7) 4_666
Cd2 O2W 2.311(8) .
Cd2 N3 2.333(7) .
Cd2 N2 2.375(10) .
Cd2 O7 2.556(7) 4_666
O1 C16 1.239(10) .
O2 C16 1.250(10) .
O3 C23 1.282(11) .
O3 Cd2 2.280(5) 4_666
O4 C23 1.235(11) .
O5 C24 1.273(10) .
O6 C24 1.247(10) .
O7 C31 1.263(12) .
O7 Cd2 2.556(7) 4_565
O8 C31 1.274(11) .
O8 Cd2 2.302(7) 4_565
N2 C6 1.482(13) .
N2 C7 1.507(16) .
N3 C10 1.420(12) .
N3 C8 1.516(13) .
C1 N1 1.3900 .
C1 C5 1.3900 .
N1 C2 1.3900 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.477(15) .
C7 C8 1.494(16) .
C7 C9 1.56(2) .
C10 C11 1.494(9) .
C11 C12 1.3900 .
C11 C15 1.3900 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C14 N4 1.3900 .
N4 C15 1.3900 .
N4 Cd1 2.310(4) 4_566
C16 C17 1.521(8) .
C17 C18 1.3900 .
C17 C22 1.3900 .
C18 C19 1.3900 .
C19 C20 1.3900 .
C20 C21 1.3900 .
C21 C22 1.3900 .
C21 C23 1.518(10) .
C24 C25 1.500(9) .
C25 C26 1.3900 .
C25 C30 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C28 C29 1.3900 .
C29 C30 1.3900 .
C29 C31 1.465(11) .
