Six metal–organic architectures from a 5-methoxyisophthalate linker: assembly, structural variety and catalytic features
Fan, Xiao-Xiang; Wang, Hong-Yu; Zhang, Bo; Kang, Xiu-Qi; Gu, Jin-Zhong; Xue, Ji-jun; RSC Advances 13 (2023) 23745–23753; doi:10.1039/D3RA04111E

data_7247173
_publ_section_title
;
 Six metal--organic architectures from a 5-methoxyisophthalate linker:
 assembly, structural variety and catalytic features
;
_journal_issue                   34
_journal_name_full               'RSC Advances'
_journal_page_first              23745
_journal_page_last               23753
_journal_paper_doi               10.1039/D3RA04111E
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C42 H28 Mn2 N4 O10'
_chemical_formula_weight         858.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-06-13 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.531(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.823(4)
_cell_length_b                   10.4967(8)
_cell_length_c                   18.7612(12)
_cell_measurement_reflns_used    13886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.009
_cell_measurement_theta_min      4.375
_cell_volume                     7366.3(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.1224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13886
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.009
_diffrn_reflns_theta_min         4.375
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.161
_exptl_absorpt_correction_T_max  0.403
_exptl_absorpt_correction_T_min  0.332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.330
_exptl_transmission_factor_min   0.282
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.0806
_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^)+(0.1119P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3204
_reflns_number_total             6861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra04111e2.cif
_cod_data_source_block           480-16Mn
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7247173
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.332
_shelx_estimated_absorpt_t_max   0.403
_shelx_res_checksum              27057