#------------------------------------------------------------------------------
#$Date: 2018-07-07 05:03:41 +0300 (Sat, 07 Jul 2018) $
#$Revision: 208905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/11/2021175.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021175
loop_
_publ_author_name
'Wang, Lin'
'Zhou, Qian-Kun'
'Xu, Yun'
'Li, Ni-Ya'
_publ_section_title
;
 Substituent effects of two isophthalate derivatives on the construction
 of cadmium coordination polymers incorporating a dipyridyl ligand
;
_journal_coeditor_code           SK3696
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618009312
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cd (C9 H6 O4) (C12 H11 N3)]'
_chemical_formula_moiety         'C21 H17 Cd N3 O4'
_chemical_formula_sum            'C21 H17 Cd N3 O4'
_chemical_formula_weight         487.79
_chemical_name_systematic
Poly[[μ-trans-1-(2-aminopyridin-3-yl)-2-(pyridin-4-yl)ethene-κ²N:N'](μ₃-5-methylisophthalato-κ⁴O¹,O^1'^:O³:O^3'^)cadmium(II)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                73.04(3)
_cell_angle_beta                 83.23(3)
_cell_angle_gamma                78.38(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1432(18)
_cell_length_b                   10.439(2)
_cell_length_c                   10.872(2)
_cell_measurement_reflns_used    18239
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.538
_cell_measurement_theta_min      2.912
_cell_volume                     970.3(4)
_computing_cell_refinement
;
SMART (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18239
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         2.912
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       Block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0223P)²+0.2967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0468
_reflns_number_gt                4098
_reflns_number_total             4439
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sk3696sup1.cif
_cod_data_source_block           I
_cod_database_code               2021175
_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.
;
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.903
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cd Cd1 0.56849(2) 0.61041(2) 0.12454(2) 0.02469(5) Uani d 1
N N1 0.32820(17) 0.65631(15) 0.23650(14) 0.0302(3) Uani d 1
N N2 -0.21538(17) 0.60912(16) 0.98484(14) 0.0335(3) Uani d 1
N N3 0.36552(19) 0.48024(17) 0.42089(15) 0.0395(4) Uani d 1
H H3A 0.4432 0.4432 0.3809 0.047 Uiso calc 1
H H3B 0.3406 0.4401 0.5005 0.047 Uiso calc 1
O O1 0.59215(16) 0.39300(12) 0.22758(12) 0.0360(3) Uani d 1
O O2 0.56716(16) 0.32934(13) 0.05469(12) 0.0373(3) Uani d 1
O O3 0.57903(16) -0.16824(12) 0.11445(12) 0.0354(3) Uani d 1
O O4 0.65823(16) -0.31769(12) 0.29326(13) 0.0387(3) Uani d 1
C C1 0.2436(2) 0.7719(2) 0.16999(19) 0.0382(4) Uani d 1
H H1 0.2748 0.8107 0.0839 0.046 Uiso calc 1
C C2 0.1156(2) 0.8358(2) 0.2205(2) 0.0466(5) Uani d 1
H H2 0.0581 0.9147 0.1704 0.056 Uiso calc 1
C C3 0.0737(2) 0.7794(2) 0.3487(2) 0.0423(5) Uani d 1
H H3 -0.0130 0.8221 0.3865 0.051 Uiso calc 1
C C4 0.1558(2) 0.66235(19) 0.42223(18) 0.0322(4) Uani d 1
C C5 0.28421(19) 0.59899(18) 0.35979(16) 0.0292(4) Uani d 1
C C6 0.1081(2) 0.6047(2) 0.55748(18) 0.0351(4) Uani d 1
H H6 0.1154 0.5100 0.5905 0.042 Uiso calc 1
C C7 0.0551(2) 0.6840(2) 0.63386(18) 0.0351(4) Uani d 1
H H7 0.0687 0.7750 0.6017 0.042 Uiso calc 1
C C8 -0.02223(19) 0.64829(19) 0.76227(17) 0.0305(4) Uani d 1
C C9 -0.0772(2) 0.5278(2) 0.81369(19) 0.0378(4) Uani d 1
H H9 -0.0499 0.4569 0.7739 0.045 Uiso calc 1
C C10 -0.1717(2) 0.5126(2) 0.92315(19) 0.0374(4) Uani d 1
H H10 -0.2075 0.4301 0.9564 0.045 Uiso calc 1
C C11 -0.1559(2) 0.7216(2) 0.93976(19) 0.0405(4) Uani d 1
H H11 -0.1811 0.7890 0.9838 0.049 Uiso calc 1
C C12 -0.0591(2) 0.7437(2) 0.83136(19) 0.0395(4) Uani d 1
H H12 -0.0182 0.8238 0.8044 0.047 Uiso calc 1
C C13 0.61848(18) 0.15824(16) 0.25070(15) 0.0236(3) Uani d 1
C C14 0.65612(18) 0.12941(17) 0.37782(16) 0.0260(3) Uani d 1
H H14 0.6602 0.2015 0.4120 0.031 Uiso calc 1
C C15 0.68768(19) -0.00338(17) 0.45486(16) 0.0275(3) Uani d 1
C C16 0.67891(19) -0.10810(16) 0.40280(17) 0.0272(3) Uani d 1
H H16 0.6998 -0.1987 0.4537 0.033 Uiso calc 1
C C17 0.63983(18) -0.08176(16) 0.27693(16) 0.0251(3) Uani d 1
C C18 0.60952(19) 0.05199(16) 0.20019(16) 0.0253(3) Uani d 1
H H18 0.5832 0.0704 0.1150 0.030 Uiso calc 1
C C19 0.58834(18) 0.30377(16) 0.17058(16) 0.0249(3) Uani d 1
C C20 0.62541(19) -0.19701(17) 0.22521(17) 0.0283(4) Uani d 1
C C21 0.7299(2) -0.0319(2) 0.59072(18) 0.0405(4) Uani d 1
H H21A 0.8344 -0.0259 0.5903 0.061 Uiso calc 1
H H21B 0.7141 -0.1226 0.6392 0.061 Uiso calc 1
H H21C 0.6684 0.0343 0.6305 0.061 Uiso calc 1
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'
Cd Cd -0.8075 1.2024 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Cd1 O2 . 2_665 113.38(6)
O1 Cd1 O3 . 1_565 151.64(5)
O2 Cd1 O3 2_665 1_565 93.88(6)
O1 Cd1 N2 . 1_654 100.32(6)
O2 Cd1 N2 2_665 1_654 87.33(6)
O3 Cd1 N2 1_565 1_654 88.10(6)
O1 Cd1 N1 . . 90.89(6)
O2 Cd1 N1 2_665 . 84.47(5)
O3 Cd1 N1 1_565 . 83.84(6)
N2 Cd1 N1 1_654 . 168.07(5)
O1 Cd1 O4 . 1_565 96.69(5)
O2 Cd1 O4 2_665 1_565 147.58(5)
O3 Cd1 O4 1_565 1_565 55.07(5)
N2 Cd1 O4 1_654 1_565 99.38(6)
N1 Cd1 O4 . 1_565 83.18(5)
O1 Cd1 C20 . 1_565 124.16(5)
O2 Cd1 C20 2_665 1_565 120.63(5)
O3 Cd1 C20 1_565 1_565 27.51(5)
N2 Cd1 C20 1_654 1_565 95.37(6)
N1 Cd1 C20 . 1_565 81.47(6)
O4 Cd1 C20 1_565 1_565 27.61(5)
C5 N1 C1 . . 118.71(16)
C5 N1 Cd1 . . 128.47(12)
C1 N1 Cd1 . . 111.45(12)
C11 N2 C10 . . 116.83(16)
C11 N2 Cd1 . 1_456 119.51(13)
C10 N2 Cd1 . 1_456 121.47(13)
C5 N3 H3A . . 120.0
C5 N3 H3B . . 120.0
H3A N3 H3B . . 120.0
C19 O1 Cd1 . . 121.91(11)
C19 O2 Cd1 . 2_665 156.89(13)
C20 O3 Cd1 . 1_545 94.68(10)
C20 O4 Cd1 . 1_545 87.78(11)
N1 C1 C2 . . 123.83(18)
N1 C1 H1 . . 118.1
C2 C1 H1 . . 118.1
C1 C2 C3 . . 117.28(19)
C1 C2 H2 . . 121.4
C3 C2 H2 . . 121.4
C4 C3 C2 . . 121.76(18)
C4 C3 H3 . . 119.1
C2 C3 H3 . . 119.1
C3 C4 C5 . . 117.10(17)
C3 C4 C6 . . 120.45(17)
C5 C4 C6 . . 122.41(17)
N3 C5 N1 . . 117.32(16)
N3 C5 C4 . . 121.50(16)
N1 C5 C4 . . 121.18(17)
C7 C6 C4 . . 121.10(18)
C7 C6 H6 . . 119.5
C4 C6 H6 . . 119.5
C6 C7 C8 . . 128.47(18)
C6 C7 H7 . . 115.8
C8 C7 H7 . . 115.8
C12 C8 C9 . . 116.58(17)
C12 C8 C7 . . 119.68(17)
C9 C8 C7 . . 123.30(17)
C10 C9 C8 . . 119.68(18)
C10 C9 H9 . . 120.2
C8 C9 H9 . . 120.2
N2 C10 C9 . . 123.44(18)
N2 C10 H10 . . 118.3
C9 C10 H10 . . 118.3
N2 C11 C12 . . 123.02(18)
N2 C11 H11 . . 118.5
C12 C11 H11 . . 118.5
C11 C12 C8 . . 120.19(18)
C11 C12 H12 . . 119.9
C8 C12 H12 . . 119.9
C18 C13 C14 . . 119.59(15)
C18 C13 C19 . . 121.15(15)
C14 C13 C19 . . 119.27(14)
C15 C14 C13 . . 121.42(15)
C15 C14 H14 . . 119.3
C13 C14 H14 . . 119.3
C14 C15 C16 . . 118.23(15)
C14 C15 C21 . . 120.44(16)
C16 C15 C21 . . 121.33(16)
C15 C16 C17 . . 121.36(15)
C15 C16 H16 . . 119.3
C17 C16 H16 . . 119.3
C16 C17 C18 . . 119.87(15)
C16 C17 C20 . . 120.03(15)
C18 C17 C20 . . 120.07(15)
C13 C18 C17 . . 119.52(15)
C13 C18 H18 . . 120.2
C17 C18 H18 . . 120.2
O2 C19 O1 . . 124.34(15)
O2 C19 C13 . . 119.49(15)
O1 C19 C13 . . 116.12(14)
O3 C20 O4 . . 122.26(16)
O3 C20 C17 . . 118.02(15)
O4 C20 C17 . . 119.72(16)
O3 C20 Cd1 . 1_545 57.81(9)
O4 C20 Cd1 . 1_545 64.61(9)
C17 C20 Cd1 . 1_545 173.60(12)
C15 C21 H21A . . 109.5
C15 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
C15 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O1 . 2.1974(14)
Cd1 O2 2_665 2.2959(15)
Cd1 O3 1_565 2.3021(13)
Cd1 N2 1_654 2.3464(16)
Cd1 N1 . 2.4133(16)
Cd1 O4 1_565 2.4511(14)
Cd1 C20 1_565 2.7110(18)
N1 C5 . 1.348(2)
N1 C1 . 1.351(2)
N2 C11 . 1.331(2)
N2 C10 . 1.339(2)
N2 Cd1 1_456 2.3464(16)
N3 C5 . 1.340(2)
N3 H3A . 0.8700
N3 H3B . 0.8700
O1 C19 . 1.268(2)
O2 C19 . 1.240(2)
O2 Cd1 2_665 2.2959(15)
O3 C20 . 1.256(2)
O3 Cd1 1_545 2.3021(13)
O4 C20 . 1.257(2)
O4 Cd1 1_545 2.4511(14)
C1 C2 . 1.365(3)
C1 H1 . 0.9400
C2 C3 . 1.387(3)
C2 H2 . 0.9400
C3 C4 . 1.377(3)
C3 H3 . 0.9400
C4 C5 . 1.428(2)
C4 C6 . 1.467(3)
C6 C7 . 1.324(3)
C6 H6 . 0.9400
C7 C8 . 1.469(3)
C7 H7 . 0.9400
C8 C12 . 1.382(3)
C8 C9 . 1.387(3)
C9 C10 . 1.375(3)
C9 H9 . 0.9400
C10 H10 . 0.9400
C11 C12 . 1.380(3)
C11 H11 . 0.9400
C12 H12 . 0.9400
C13 C18 . 1.393(2)
C13 C14 . 1.395(2)
C13 C19 . 1.503(2)
C14 C15 . 1.387(2)
C14 H14 . 0.9400
C15 C16 . 1.389(2)
C15 C21 . 1.500(2)
C16 C17 . 1.390(2)
C16 H16 . 0.9400
C17 C18 . 1.393(2)
C17 C20 . 1.502(2)
C18 H18 . 0.9400
C20 Cd1 1_545 2.7110(18)
C21 H21A . 0.9700
C21 H21B . 0.9700
C21 H21C . 0.9700
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N3 H3A O1 . 0.87 2.14 2.978(2) 161
N3 H3B O4 2_656 0.87 2.23 3.082(2) 165

_cod_database_fobs_code 2021175
