A new metal-organic framework with suitable pore size and ttd-type topology revealing highly selective adsorption and separation of organic dyes
Duan, Xing; Lv, Ran; Shi, Zhenzong; Wang, Chao; Li, Hecheng; Ge, Jingyuan; Ji, Zhenguo; Yang, Yu; Li, Bin; Qian, Guodong; Journal of Solid State Chemistry 277 (2019) 159–162; doi:10.1016/j.jssc.2019.06.012

data_1561679
_publ_section_title
;
 A new metal-organic framework with suitable pore size and ttd-type
 topology revealing highly selective adsorption and separation of organic
 dyes
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              159
_journal_page_last               162
_journal_paper_doi               10.1016/j.jssc.2019.06.012
_journal_volume                  277
_journal_year                    2019
_chemical_formula_sum            'C29 H14 Mn2 N0 O11'
_chemical_formula_weight         648.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 95.024(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2032(8)
_cell_length_b                   16.9556(13)
_cell_length_c                   18.7518(14)
_cell_measurement_reflns_used    7990
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.2385
_cell_measurement_theta_min      2.3355
_cell_volume                     3231.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_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  0.0492
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35061
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.235
_diffrn_reflns_theta_min         1.622
_exptl_absorpt_coefficient_mu    0.417
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.666
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         12596
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0849P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1501
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                8307
_reflns_number_total             12596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2019-277-159.cif
_cod_data_source_block           dx-mn_sq
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1561679
_shelxl_version_number           2013-2
_shelx_res_checksum              73292
_shelx_hkl_checksum              15682
_shelx_fab_checksum              10899