A porous framework based on tetrakis(4-pyridyloxymethyl)methane fine-tuned by metal ions: synthesis, crystal structures and adsorption properties
Li, Zhao; Chen, Xi; Yu, Fan; Su, Min; Zhang, Bi-quan; Li, Bao; Zhang, Tian-le; New J. Chem. 40 (2016) 1430–; doi:10.1039/C5NJ02002F

data_7055180
_publ_section_title
;
 A porous framework based on tetrakis(4-pyridyloxymethyl)methane
 fine-tuned by metal ions: synthesis, crystal structures and adsorption
 properties
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              1430
_journal_paper_doi               10.1039/C5NJ02002F
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C53 H40 N4 O14 Zn2,2(C3H7NO) 8(H20)'
_chemical_formula_sum            'C59 H70 N6 O24 Zn2'
_chemical_formula_weight         1377.9
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-11-06
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-17 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.95(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.894(4)
_cell_length_b                   20.963(4)
_cell_length_c                   22.381(5)
_cell_measurement_reflns_used    12607
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.8270
_cell_measurement_theta_min      4.5250
_cell_volume                     8037(4)
_computing_data_collection       'multiwire proportional'
_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    'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_laue_measured_fraction_full 0.952
_diffrn_reflns_laue_measured_fraction_max 0.952
_diffrn_reflns_number            5355
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        57.995
_diffrn_reflns_theta_max         57.995
_diffrn_reflns_theta_min         3.332
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.498
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.497
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.497
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.1365
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3446
_refine_ls_wR_factor_ref         0.3586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4389
_reflns_number_total             5355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02002f2.cif
_cod_data_source_block           COMPOUND2
_cod_depositor_comments
'Adding full bibliography for 7055179--7055181.cif.'
_cod_original_cell_volume        8037(3)
_cod_database_code               7055180
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C1(H1), C27(H27), C5(H5), C20(H20), C4(H4), C2(H2), C11(H11),
 C26(H26), C19(H19), C23(H23), C7(H7), C16(H16), C17(H17), C24(H24), C8(H8)
;
_shelx_fab_checksum              56542
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'