Two porous Ni-MOFs based on 2,4,6-tris(pyridin-4-yl)-1,3,5-triazine showing solvent determined structures and distinctive sorption properties toward CO<sub>2</sub> and alkanes.
Qian, Bin-Bin; Song, Peng-Chao; Nie, Hong-Xiang; Zhang, Bo; Zheng, Jin-Yu; Yu, Mei-Hui; Chang, Ze; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5244–5250; doi:10.1039/d1dt00136a

data_7706839
_publ_section_title
;
 Two porous Ni-MOFs based on 2,4,6-tris(pyridin-4-yl)-1,3,5-triazine
 showing solvent determined structures and distinctive sorption properties
 toward CO<sub>2</sub> and alkanes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5244
_journal_page_last               5250
_journal_paper_doi               10.1039/d1dt00136a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C54 H42 N12 Ni3 O18, 6[C3H7NO]'
_chemical_formula_sum            'C72 H84 N18 Ni3 O24'
_chemical_formula_weight         1761.70
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-01-28
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2020.12.01 svn.rb'be22f01f' for OlexSys, GUI svn.r6224)
;
_audit_update_record
;
2021-03-08 deposited with the CCDC.	2021-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.0451(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.13653(10)
_cell_length_b                   25.9159(2)
_cell_length_c                   15.63851(15)
_cell_measurement_reflns_used    7878
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.546
_cell_measurement_theta_min      4.761
_cell_volume                     4032.10(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  riguku
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.546
_diffrn_reflns_theta_min         3.347
_exptl_absorpt_coefficient_mu    1.548
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       rod
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7947
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0410
_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/[\s^2^(Fo^2^)+(0.0668P)^2^+2.7581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7160
_reflns_number_total             7947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00136a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7706839--7706840.cif.'
_cod_original_cell_volume        4032.10(7)
_cod_database_code               7706839
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1W-H1WA
 0.85 with sigma of 0.01
 O1W-H1WB
 0.85 with sigma of 0.01
 H1WA-H1WB
 1.34 with sigma of 0.02
 O2W-H2WA
 0.85 with sigma of 0.01
 O2W-H2WB
 0.85 with sigma of 0.01
 H2WA-H2WB
 1.34 with sigma of 0.02
 O3W-H3WA
 0.85 with sigma of 0.01
 O3W-H3WB
 0.85 with sigma of 0.01
 H3WA-H3WB
 1.34 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 488 electrons were 
found in a volume of 1729\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 6[C3H7NO] per Formula Unit 
which account for 480 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              4976
_shelx_hkl_checksum              82347
_shelx_fab_checksum              46373
_olex2_submission_special_instructions 'No special instructions were received'