Metal-Assisted Salphen Organic Frameworks (MaSOFs) with Trinuclear Metal Units for Synergic Gas Sorption
Elbert, Sven M.; Zhang, Wen-Shan; Vaynzof, Yana; Oberhof, Nils; Bernhardt, Moritz; Pernpointner, Markus; Rominger, Frank; Schröder, Rasmus R.; Mastalerz, Michael; Chemistry of Materials 31 (2019) 6210–; doi:10.1021/acs.chemmater.9b02165

data_4002998
_publ_section_title
;
 Metal-Assisted Salphen Organic Frameworks (MaSOFs) with Trinuclear Metal
 Units for Synergic Gas Sorption
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6210
_journal_paper_doi               10.1021/acs.chemmater.9b02165
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'C64 H34 N6 Ni3 O6 S0.67'
_chemical_formula_weight         1180.47
_chemical_name_common            Ni-MaSOF
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.4841(15)
_cell_length_b                   19.4841(15)
_cell_length_c                   29.403(2)
_cell_measurement_reflns_used    8625
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.51
_cell_volume                     9666.8(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            52381
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.813
_diffrn_reflns_theta_min         1.391
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.8705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0509P)^2^+23.7240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4137
_reflns_number_total             5600
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b02165_si_002.cif
_cod_data_source_block           sve12_sq
_cod_original_cell_volume        9666.8(17)
_cod_database_code               4002998
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.888
_shelxl_version_number           2014-1
_shelx_res_checksum              50289
_shelx_hkl_checksum              59588
_shelx_fab_checksum              27616