A 2D porous pentiptycene-based MOF for efficient detection of Ba2+ and selective adsorption of dyes from water
Zhang, Minghui; Qi, Ziqiang; Feng, Yang; Guo, Bingbing; Hao, Yujian; Xu, Zhuo; Zhang, Liangliang; Sun, Daofeng; Inorganic Chemistry Frontiers 5 (2018) 1314–; doi:10.1039/C8QI00098K

data_4349831
_publ_section_title
;
 A 2D porous pentiptycene-based MOF for efficient detection of Ba2+ and
 selective adsorption of dyes from water
;
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1314
_journal_paper_doi               10.1039/C8QI00098K
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         '0.5(C228 H160 Mg6 N4 O36)'
_chemical_formula_sum            'C114 H80 Mg3 N2 O18'
_chemical_formula_weight         1838.73
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-16 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.5443(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8132(2)
_cell_length_b                   34.5225(5)
_cell_length_c                   14.9681(3)
_cell_measurement_reflns_used    9142
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.1190
_cell_measurement_theta_min      3.9590
_cell_volume                     5980.82(18)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21771
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.955
_exptl_absorpt_coefficient_mu    0.701
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamella
_exptl_crystal_F_000             1916
_refine_diff_density_max         1.793
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         10657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0759
_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^)+(0.1486P)^2^+3.5934P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2256
_refine_ls_wR_factor_ref         0.2379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8698
_reflns_number_total             10657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi00098k2.cif
_cod_data_source_block           zmh-244-sr
_cod_original_cell_volume        5980.80(19)
_cod_database_code               4349831
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O16(H16A,H16B)
2.b Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C1B(H1B), C22(H22)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C23(H23), C25(H25), C26(H26), C27(H27), C29(H29),
 C30(H30), C31(H31), C32(H32), C33(H33), C36(H36), C1E(H1E), C1F(H1F), C1G(H1G),
  C1I(H1I), C1J(H1J), C1Q(H1Q), C1K(H1K), C1L(H1L), C1M(H1M), C1N(H1N),
 C1O(H1O), C13(H13), C1P(H1P)
2.d Idealised Me refined as rotating group:
 C16(H16C,H16D,H16E), C1T(H1TA,H1TB,H1TC), C0BA(H0BA,H0BB,H0BC)
;
_olex2_submission_special_instructions 'No special instructions were received'