Synthesis of a new ATN-type zeolitic imidazolate framework through cooperative effects of N,N-dipropylformamide and n-butylamine
Meng, Qianqian; Wang, Jiang; Shi, Qi; Dong, Jinxiang; CrystEngComm 23 (2021) 3429–3433; doi:10.1039/D1CE00287B

data_7242649
_publ_section_title
;
 Synthesis of a new ATN-type zeolitic imidazolate framework through
 cooperative effects of N,N-dipropylformamide and n-butylamine
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3429
_journal_page_last               3433
_journal_paper_doi               10.1039/D1CE00287B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C12 H12 N8 Zn2'
_chemical_formula_weight         399.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-17 deposited with the CCDC.	2021-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.926(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.7398(11)
_cell_length_b                   23.6271(11)
_cell_length_c                   9.7094(5)
_cell_measurement_reflns_used    1317
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.7070
_cell_measurement_theta_min      4.7670
_cell_volume                     5649.0(5)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17690
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.049
_diffrn_reflns_theta_max         66.049
_diffrn_reflns_theta_min         2.592
_exptl_absorpt_coefficient_mu    2.131
_exptl_absorpt_correction_T_max  0.6178
_exptl_absorpt_correction_T_min  0.4827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    0.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0693
_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^)+(0.1037P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.2025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3422
_reflns_number_total             5086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00287b2.cif
_cod_data_source_block           160201b_sq
_cod_depositor_comments          'Adding full bibliography for 7242649.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7242649
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.483
_shelx_estimated_absorpt_t_max   0.618
_shelx_res_checksum              56485
_shelx_hkl_checksum              55040
_shelx_fab_checksum              46128