Syntheses, crystal structures and thermal decomposition studies of two novel Mn(ii)-MOFs with tetrazole-based carboxylic acids
Yang, Jie; Hou, Tianjiao; Zhang, Shunlin; Zhu, Dunru; New Journal of Chemistry 46 (2022) 15434–15442; doi:10.1039/D2NJ02192G

data_7061731
_publ_section_title
;
 Syntheses, crystal structures and thermal decomposition studies of two
 novel Mn(ii)-MOFs with tetrazole-based carboxylic acids
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15434
_journal_page_last               15442
_journal_paper_doi               10.1039/D2NJ02192G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C18 H16 Mn N10 O4'
_chemical_formula_sum            'C18 H16 Mn N10 O4'
_chemical_formula_weight         491.35
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2ch917
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-11 deposited with the CCDC.	2022-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.041(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.9100(18)
_cell_length_b                   12.571(5)
_cell_length_c                   16.324(6)
_cell_measurement_reflns_used    1742
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.52
_cell_volume                     997.7(7)
_computing_cell_refinement       'SMART (Bruker, 2008)'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omiga scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_number            1849
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         2.052
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         1849
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0477P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1405
_reflns_number_total             1849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj02192g1.cif
_cod_data_source_block           mo_B190614A_0m_a
_cod_original_cell_volume        997.7(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061731
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.809
_shelx_estimated_absorpt_t_max   0.870
_shelx_res_checksum              8162