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
Liu, Jian-Jun; Li, Li-Zhi; Chen, Chun-Ping; Wei, Jin-Zhong; Cheng, Fei-Xiang; Acta Crystallographica Section C 75 (2019) 372–377; doi:10.1107/S2053229619002663

data_2021527
_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-\k^2^<i>O</i>,<i>O</i>')cadmium(II)]-\m~3~-2,4,6-tris(pyridin-4-yl)-1,3,5-triazine-\k^3^<i>N</i>^2^:<i>N</i>^4^:<i>N</i>^6^]
_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
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_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/[\s^2^(Fo^2^)+2.0785P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
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_cod_data_source_block           I
_cod_database_code               2021527
_shelx_hkl_checksum              76109
_shelx_res_checksum              73549
_cod_database_fobs_code 2021527