#------------------------------------------------------------------------------
#$Date: 2019-02-27 05:32:40 +0200 (Wed, 27 Feb 2019) $
#$Revision: 213876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/15/2021527.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_2021527
loop_
_publ_author_name
'Liu, Jian-Jun'
'Li, Li-Zhi'
'Chen, Chun-Ping'
'Wei, Jin-Zhong'
'Cheng, Fei-Xiang'
_publ_section_title
;
 A fourfold interpenetrating cadmium(II) metal--organic framework based on
 2,4,6-tris(pyridin-4-yl)-1,3,5-triazine with reversible photochromic
 properties
;
_journal_coeditor_code           YF3167
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              372
_journal_page_last               377
_journal_paper_doi               10.1107/S2053229619002663
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cd (N O3)2 (C18 H12 N6)]'
_chemical_formula_moiety         'C18 H12 Cd N8 O6'
_chemical_formula_sum            'C18 H12 Cd N8 O6'
_chemical_formula_weight         548.76
_chemical_name_systematic
Poly[[bis(nitrato-κ²O,O')cadmium(II)]-μ₃-2,4,6-tris(pyridin-4-yl)-1,3,5-triazine-κ³N²:N⁴:N⁶]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.1721(15)
_cell_length_b                   9.7995(6)
_cell_length_c                   16.3477(9)
_cell_measurement_reflns_used    9256
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.6390
_cell_measurement_theta_min      2.5760
_cell_volume                     4353.0(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
APEX2 (Bruker, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.209
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4374
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+2.0785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                3574
_reflns_number_total             4374
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yf3167sup1.cif
_cod_data_source_block           I
_cod_database_code               2021527
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
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 0.62048(2) 0.30439(2) 0.55738(2) 0.02439(8) Uani d 1
O O1 0.58275(8) 0.2351(2) 0.43176(12) 0.0444(5) Uani d 1
O O2 0.56869(7) 0.44534(19) 0.46411(12) 0.0370(5) Uani d 1
O O3 0.52776(8) 0.3505(3) 0.36422(14) 0.0618(6) Uani d 1
O O4 0.65396(8) 0.0797(2) 0.56422(14) 0.0466(5) Uani d 1
O O5 0.67216(9) 0.2049(2) 0.66839(14) 0.0548(6) Uani d 1
O O6 0.70668(8) 0.0058(2) 0.65510(16) 0.0686(7) Uani d 1
N N1 0.62853(8) 0.5041(2) 0.63114(15) 0.0356(6) Uani d 1
N N2 0.45547(8) 1.2258(2) 0.89434(13) 0.0305(5) Uani d 1
N N3 0.80789(8) 1.1364(2) 0.98532(13) 0.0293(5) Uani d 1
N N4 0.59350(7) 0.9351(2) 0.78449(12) 0.0263(5) Uani d 1
N N5 0.63505(8) 1.0824(2) 0.87707(13) 0.0288(5) Uani d 1
N N6 0.67771(7) 0.8927(2) 0.81879(12) 0.0266(5) Uani d 1
N N7 0.55910(9) 0.3437(3) 0.41864(14) 0.0386(6) Uani d 1
N N8 0.67827(9) 0.0937(3) 0.63030(18) 0.0464(7) Uani d 1
C C1 0.58912(11) 0.5826(3) 0.6446(2) 0.0492(8) Uani d 1
H H1 0.5587 0.5561 0.6208 0.059 Uiso calc 1
C C2 0.59025(11) 0.6996(3) 0.6911(2) 0.0456(8) Uani d 1
H H2 0.5612 0.7517 0.6991 0.055 Uiso calc 1
C C3 0.63421(9) 0.7405(3) 0.72590(15) 0.0270(6) Uani d 1
C C4 0.67637(10) 0.6625(3) 0.71059(17) 0.0321(6) Uani d 1
H H4 0.7075 0.6892 0.7318 0.039 Uiso calc 1
C C5 0.67167(10) 0.5456(3) 0.66383(17) 0.0352(6) Uani d 1
H H5 0.7002 0.4918 0.6542 0.042 Uiso calc 1
C C6 0.63565(9) 0.8637(3) 0.77891(15) 0.0248(5) Uani d 1
C C7 0.59467(9) 1.0388(2) 0.83766(15) 0.0259(5) Uani d 1
C C8 0.67576(9) 1.0059(2) 0.86447(15) 0.0250(5) Uani d 1
C C9 0.54687(9) 1.1067(3) 0.85634(15) 0.0282(6) Uani d 1
C C10 0.50313(10) 1.0321(3) 0.85235(19) 0.0388(7) Uani d 1
H H10 0.5037 0.9390 0.8361 0.047 Uiso calc 1
C C11 0.45885(10) 1.0945(3) 0.87221(18) 0.0404(7) Uani d 1
H H11 0.4296 1.0417 0.8700 0.049 Uiso calc 1
C C12 0.49819(11) 1.2958(3) 0.8999(2) 0.0435(8) Uani d 1
H H12 0.4969 1.3884 0.9172 0.052 Uiso calc 1
C C13 0.54401(10) 1.2398(3) 0.88174(19) 0.0400(7) Uani d 1
H H13 0.5730 1.2932 0.8869 0.048 Uiso calc 1
C C14 0.72180(9) 1.0508(2) 0.90573(15) 0.0264(6) Uani d 1
C C15 0.72012(10) 1.1495(3) 0.96686(18) 0.0382(7) Uani d 1
H H15 0.6897 1.1897 0.9824 0.046 Uiso calc 1
C C16 0.76343(11) 1.1878(3) 1.00446(19) 0.0418(8) Uani d 1
H H16 0.7618 1.2547 1.0465 0.050 Uiso calc 1
C C17 0.80924(10) 1.0419(3) 0.92681(18) 0.0398(7) Uani d 1
H H17 0.8402 1.0039 0.9124 0.048 Uiso calc 1
C C18 0.76774(10) 0.9963(3) 0.88588(17) 0.0369(7) Uani d 1
H H18 0.7705 0.9284 0.8446 0.044 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cd1 N2 . 4_646 100.75(8) y
N1 Cd1 N3 . 2_664 88.51(8) y
N2 Cd1 N3 4_646 2_664 169.02(8) y
N1 Cd1 O4 . . 136.21(8) y
N2 Cd1 O4 4_646 . 90.96(7) y
N3 Cd1 O4 2_664 . 86.29(7) y
N1 Cd1 O1 . . 136.81(8) y
N2 Cd1 O1 4_646 . 79.52(8) y
N3 Cd1 O1 2_664 . 89.70(7) y
O4 Cd1 O1 . . 86.65(7) y
N1 Cd1 O2 . . 84.44(7) y
N2 Cd1 O2 4_646 . 83.73(7) y
N3 Cd1 O2 2_664 . 91.39(7) y
O4 Cd1 O2 . . 139.07(7) y
O1 Cd1 O2 . . 52.46(7) y
N1 Cd1 O5 . . 84.16(8) y
N2 Cd1 O5 4_646 . 97.04(8) y
N3 Cd1 O5 2_664 . 89.71(8) y
O4 Cd1 O5 . . 52.41(8) y
O1 Cd1 O5 . . 138.99(8) y
O2 Cd1 O5 . . 168.52(7) y
N7 O1 Cd1 . . 97.15(15) ?
N7 O2 Cd1 . . 92.26(14) ?
N8 O4 Cd1 . . 97.94(17) ?
N8 O5 Cd1 . . 93.01(17) ?
C1 N1 C5 . . 117.2(2) ?
C1 N1 Cd1 . . 119.85(18) ?
C5 N1 Cd1 . . 122.93(17) ?
C11 N2 C12 . . 116.6(2) ?
C11 N2 Cd1 . 4_666 117.89(17) ?
C12 N2 Cd1 . 4_666 124.57(17) ?
C17 N3 C16 . . 116.9(2) ?
C17 N3 Cd1 . 2_665 120.62(17) ?
C16 N3 Cd1 . 2_665 122.35(18) ?
C7 N4 C6 . . 114.8(2) ?
C7 N5 C8 . . 114.8(2) ?
C8 N6 C6 . . 114.3(2) ?
O3 N7 O1 . . 121.3(3) ?
O3 N7 O2 . . 121.5(3) ?
O1 N7 O2 . . 117.2(2) ?
O6 N8 O5 . . 121.6(3) ?
O6 N8 O4 . . 122.1(3) ?
O5 N8 O4 . . 116.2(2) ?
N1 C1 C2 . . 123.5(3) ?
N1 C1 H1 . . 118.2 ?
C2 C1 H1 . . 118.2 ?
C1 C2 C3 . . 119.2(3) ?
C1 C2 H2 . . 120.4 ?
C3 C2 H2 . . 120.4 ?
C2 C3 C4 . . 118.3(2) ?
C2 C3 C6 . . 119.9(2) ?
C4 C3 C6 . . 121.8(2) ?
C5 C4 C3 . . 118.4(2) ?
C5 C4 H4 . . 120.8 ?
C3 C4 H4 . . 120.8 ?
N1 C5 C4 . . 123.2(2) ?
N1 C5 H5 . . 118.4 ?
C4 C5 H5 . . 118.4 ?
N4 C6 N6 . . 125.5(2) ?
N4 C6 C3 . . 116.1(2) ?
N6 C6 C3 . . 118.4(2) ?
N4 C7 N5 . . 125.0(2) ?
N4 C7 C9 . . 116.8(2) ?
N5 C7 C9 . . 118.1(2) ?
N6 C8 N5 . . 125.2(2) ?
N6 C8 C14 . . 117.7(2) ?
N5 C8 C14 . . 117.1(2) ?
C13 C9 C10 . . 117.6(2) ?
C13 C9 C7 . . 122.4(2) ?
C10 C9 C7 . . 119.9(2) ?
C11 C10 C9 . . 119.7(2) ?
C11 C10 H10 . . 120.1 ?
C9 C10 H10 . . 120.1 ?
N2 C11 C10 . . 123.1(2) ?
N2 C11 H11 . . 118.5 ?
C10 C11 H11 . . 118.5 ?
N2 C12 C13 . . 123.6(2) ?
N2 C12 H12 . . 118.2 ?
C13 C12 H12 . . 118.2 ?
C9 C13 C12 . . 119.4(2) ?
C9 C13 H13 . . 120.3 ?
C12 C13 H13 . . 120.3 ?
C15 C14 C18 . . 117.5(2) ?
C15 C14 C8 . . 120.2(2) ?
C18 C14 C8 . . 122.2(2) ?
C16 C15 C14 . . 118.8(3) ?
C16 C15 H15 . . 120.6 ?
C14 C15 H15 . . 120.6 ?
N3 C16 C15 . . 124.1(3) ?
N3 C16 H16 . . 118.0 ?
C15 C16 H16 . . 118.0 ?
N3 C17 C18 . . 123.3(3) ?
N3 C17 H17 . . 118.4 ?
C18 C17 H17 . . 118.4 ?
C17 C18 C14 . . 119.5(3) ?
C17 C18 H18 . . 120.3 ?
C14 C18 H18 . . 120.3 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N1 . 2.309(2) y
Cd1 N2 4_646 2.340(2) y
Cd1 N3 2_664 2.348(2) y
Cd1 O4 . 2.385(2) y
Cd1 O1 . 2.3937(19) y
Cd1 O2 . 2.4927(19) y
Cd1 O5 . 2.493(2) y
O1 N7 . 1.262(3) ?
O2 N7 . 1.269(3) ?
O3 N7 . 1.233(3) ?
O4 N8 . 1.274(3) ?
O5 N8 . 1.266(3) ?
O6 N8 . 1.226(3) ?
N1 C1 . 1.337(3) ?
N1 C5 . 1.351(3) ?
N2 C11 . 1.339(3) ?
N2 C12 . 1.352(3) ?
N2 Cd1 4_666 2.340(2) ?
N3 C17 . 1.332(3) ?
N3 C16 . 1.346(4) ?
N3 Cd1 2_665 2.348(2) ?
N4 C7 . 1.337(3) ?
N4 C6 . 1.346(3) ?
N5 C7 . 1.342(3) ?
N5 C8 . 1.352(3) ?
N6 C8 . 1.339(3) ?
N6 C6 . 1.346(3) ?
C1 C2 . 1.376(4) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.383(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.400(4) ?
C3 C6 . 1.486(4) ?
C4 C5 . 1.383(4) ?
C4 H4 . 0.9500 ?
C5 H5 . 0.9500 ?
C7 C9 . 1.491(3) ?
C8 C14 . 1.488(3) ?
C9 C13 . 1.371(4) ?
C9 C10 . 1.397(4) ?
C10 C11 . 1.389(4) ?
C10 H10 . 0.9500 ?
C11 H11 . 0.9500 ?
C12 C13 . 1.393(4) ?
C12 H12 . 0.9500 ?
C13 H13 . 0.9500 ?
C14 C15 . 1.391(4) ?
C14 C18 . 1.396(4) ?
C15 C16 . 1.380(4) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 C18 . 1.385(4) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?

_cod_database_fobs_code 2021527
