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_7061730
_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         'C15 H17 Mn N9 O6, O0.375 H0.75'
_chemical_formula_sum            'C15 H17.75 Mn N9 O6.375'
_chemical_formula_weight         481.05
_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   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2ch906
_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                 90.832(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.868(2)
_cell_length_b                   15.479(7)
_cell_length_c                   29.450(12)
_cell_measurement_reflns_used    2354
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.34
_cell_volume                     2218.9(16)
_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 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            12215
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.315
_diffrn_reflns_theta_min         2.457
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+2.1977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2649
_reflns_number_total             3977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj02192g1.cif
_cod_data_source_block           Mn-1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061730
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.830
_shelx_res_checksum              55832