A stable metal azolate framework with rare nonintersecting one-/two-dimensional pore channels
Yi, Heng; Zhou, Mu-Yang; Ye, Le; Lu, Xiao-Tong; Zhou, Dong-Dong; Zhang, Jie-Peng; CrystEngComm 26 (2024) 2459–2462; doi:10.1039/D4CE00318G

data_7248497
_publ_section_title
;
 A stable metal azolate framework with rare nonintersecting
 one-/two-dimensional pore channels
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              2459
_journal_page_last               2462
_journal_paper_doi               10.1039/D4CE00318G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C16 H6 F6 N4 O2'
_chemical_formula_sum            'C16 H6 F6 N4 O2'
_chemical_formula_weight         400.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-04-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-02 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.715(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7256(3)
_cell_length_b                   16.4363(11)
_cell_length_c                   9.9536(6)
_cell_measurement_reflns_used    2789
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.0080
_cell_measurement_theta_min      5.1820
_cell_volume                     772.76(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1340
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        66.621
_diffrn_reflns_theta_max         66.621
_diffrn_reflns_theta_min         5.197
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+1.2301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.1991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1196
_reflns_number_total             1340
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00318g2.cif
_cod_data_source_block           l
_cod_depositor_comments
'Adding full bibliography for 7248497--7248498.cif.'
_cod_database_code               7248497
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.866
_shelx_estimated_absorpt_t_min   0.756
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.599(10)
 0.401(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Riding coordinates:
 N1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8)
;
_shelx_res_checksum              26684
_olex2_submission_special_instructions 'No special instructions were received'