Two imidazole multicarboxylate-based MOFs: syntheses, structures and proton conductive properties
Guo, Zhongcheng; Zhang, Yimeng; Liu, Jinggang; Han, Bingxue; Li, Gang; New Journal of Chemistry 45 (2021) 16971–16977; doi:10.1039/D1NJ03002G

data_7060935
_publ_section_title
;
 Two imidazole multicarboxylate-based MOFs: syntheses, structures and
 proton conductive properties
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16971
_journal_page_last               16977
_journal_paper_doi               10.1039/D1NJ03002G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C17 H14 Cd N3 O8, 3(H2 O)'
_chemical_formula_sum            'C17 H20 Cd N3 O11'
_chemical_formula_weight         554.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-06 deposited with the CCDC.	2021-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                70.565(7)
_cell_angle_beta                 69.674(6)
_cell_angle_gamma                63.328(8)
_cell_formula_units_Z            2
_cell_length_a                   10.0192(8)
_cell_length_b                   10.9995(10)
_cell_length_c                   11.4502(7)
_cell_measurement_reflns_used    2291
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5820
_cell_measurement_theta_min      4.2190
_cell_volume                     1033.58(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7578
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         4.212
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.076
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       plate
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3685
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3058
_reflns_number_total             3685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03002g2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__computing_data_collection' was replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 

 Adding full bibliography for 7060935.cif.
;
_cod_original_cell_volume        1033.59(16)
_cod_database_code               7060935
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              12491