A pillared-layer framework with high uptake and selective sorption of light hydrocarbons.
Ding, Qing-Rong; Wang, Fei; Dalton transactions (Cambridge, England : 2003) 45 (2016) 7004–7007; doi:10.1039/c6dt00238b

data_7038731
_publ_section_title
;
 A pillared-layer framework with high uptake and selective sorption of
 light hydrocarbons.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7004
_journal_page_last               7007
_journal_paper_doi               10.1039/c6dt00238b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C30 H11.01 N4 O7 Zn2'
_chemical_formula_weight         670.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-06 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.786(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.235(8)
_cell_length_b                   9.365(5)
_cell_length_c                   16.264(8)
_cell_measurement_reflns_used    5358
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6021
_cell_measurement_theta_min      2.1746
_cell_volume                     2207.5(19)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2460
_diffrn_reflns_av_sigmaI/netI    0.2058
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17739
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorness
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5432
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.1079
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3371
_refine_ls_wR_factor_ref         0.3859
_reflns_number_gt                2069
_reflns_number_total             5432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00238b2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7038731.cif.'
_cod_original_cell_volume        2207.4(19)
_cod_original_sg_symbol_H-M      P21/m
_cod_original_formula_sum        'C30 H11.01 N4 O7 Zn2 '
_cod_database_code               7038731