Zinc-tetracarboxylate framework material with nano-cages and one-dimensional channels for excellent selective and effective adsorption of methyl blue dye
Li, Qipeng; Qian, Jinjie; Du, Lin; Zhao, Qihua; RSC Advances 10 (2020) 3539–3543; doi:10.1039/C9RA08983G

data_7239800
_publ_section_title
;
 Zinc-tetracarboxylate framework material with nano-cages and
 one-dimensional channels for excellent selective and effective adsorption
 of methyl blue dye
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              3539
_journal_page_last               3543
_journal_paper_doi               10.1039/C9RA08983G
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C16 H10 O10 Zn2, 5[C4H9NO]'
_chemical_formula_sum            'C46 H55 N10 O15 Zn2'
_chemical_formula_weight         1118.7585
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-01-01
_audit_creation_method
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-01-07 deposited with the CCDC.	2020-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   18.7428(8)
_cell_length_b                   18.7428(8)
_cell_length_c                   24.915(2)
_cell_measurement_reflns_used    6808
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5011
_cell_measurement_theta_min      2.1732
_cell_volume                     7579.8(8)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18213
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.173
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_correction_T_min  0.8031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3429
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         2098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0369P)^2^+20.4519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2033
_reflns_number_total             2098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra08983g2.cif
_cod_data_source_block           FJI-11
_cod_depositor_comments          'Adding full bibliography for 7239800.cif.'
_cod_original_cell_volume        7579.8(9)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               7239800
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   1.0000
_shelx_estimated_absorpt_t_min   0.9031
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H3A(0.5) H3B(0.5)
3.a Riding coordinates:
 O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1226 electrons were
found in a volume of 4546\%A^3 in 1 void per unit cell.
This is consistent with the presence of 5[C2H8N] per Formula Unit 
which account for 1215 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              6923
_shelx_fab_checksum              39075
_olex2_submission_special_instructions 'No special instructions were received'