Microporous Heptazine Functionalized (3,24)-Connectedrht-Metal‒Organic Framework: Synthesis, Structure, and Gas Sorption Analysis
Luebke, Ryan; Weseliński, Łukasz J.; Belmabkhout, Youssef; Chen, Zhijie; Wojtas, Łukasz; Eddaoudi, Mohamed; Crystal Growth & Design 14 (2014) 414–; doi:10.1021/cg401802s

data_4510216
_publ_section_title
;
 Microporous Heptazine Functionalized (3,24)-Connectedrht-Metal--Organic
 Framework: Synthesis, Structure, and Gas Sorption Analysis
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              414
_journal_paper_doi               10.1021/cg401802s
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C35.08 H53.26 Cu3 N10 O27.55 S2.54'
_chemical_formula_weight         1328.12
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   27.934(2)
_cell_length_b                   27.934(2)
_cell_length_c                   41.081(4)
_cell_measurement_temperature    100(2)
_cell_volume                     32056(5)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008), OLEX2 (2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Incoatec Quazar Multilayer Mirror'
_diffrn_radiation_source         'Incoatec I\mS microfocus X-ray source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            151161
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.584
_diffrn_reflns_theta_min         1.912
_exptl_absorpt_coefficient_mu    2.114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       block
_exptl_crystal_F_000             10910
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         14561
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1621P)^2^+90.9951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2283
_refine_ls_wR_factor_ref         0.2405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12657
_reflns_number_total             14561
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg401802s_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        32057(6)
_cod_database_code               4510216
_shelx_estimated_absorpt_t_min   0.771
_shelx_estimated_absorpt_t_max   0.801
_shelxl_version_number           2013-3
_shelx_res_checksum              34586
_shelx_hkl_checksum              9327