Strategically designed azolyl-carboxylate MOFs for potential humid CO2 capture
Nandi, Shyamapada; Haldar, Sattwick; Chakraborty, Debanjan; Vaidhyanathan, Ramanathan; Journal of Materials Chemistry A 5 (2017) 535–; doi:10.1039/C6TA07145G

data_7236356
_publ_section_title
;
 Strategically designed azolyl-carboxylate MOFs for potential humid CO2
 capture
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              535
_journal_paper_doi               10.1039/C6TA07145G
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C11 H9 Mg N3 O4'
_chemical_formula_sum            'C11 H9 Mg N3 O4'
_chemical_formula_weight         271.52
_chemical_name_common
'Magnesium acetato 4-(1H-1,2,4-triazol-1-yl)benzoate'
_chemical_name_systematic
; 
 'Magnesium acetato 4-(1H-1,2,4-triazol-1-yl)benzoate'
;
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-08-16 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   23.6100(7)
_cell_length_b                   23.6100(7)
_cell_length_c                   25.0850(7)
_cell_measurement_reflns_used    3113
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.98
_cell_measurement_theta_min      3.74
_cell_volume                     13983.2(7)
_computing_cell_refinement       'SHELXTL Suite'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'micro focus'
_diffrn_measurement_method       APEXII
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57849
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,2008
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle shaped'
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3113
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0912
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0980P)^2^+43.3080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2420
_refine_ls_wR_factor_ref         0.2523
_reflns_number_gt                2632
_reflns_number_total             3113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ta07145g2.cif
_cod_data_source_block           squeezed
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      I4(1)/acd
_cod_database_code               7236356