Topology Conversions of Non-Interpenetrated Metal‒Organic Frameworks to Doubly Interpenetrated Metal‒Organic Frameworks
Jeong, Seok; Kim, Dongwook; Park, Jeongin; Shin, Sunyoung; Kim, Hyehyun; Jeong, Gyoung Hwa; Moon, Dohyun; Moon, Hoi Ri; Lah, Myoung Soo; Chemistry of Materials 29 (2017) 3899–; doi:10.1021/acs.chemmater.6b05277

data_4002747
_publ_section_title
;
 Topology Conversions of Non-Interpenetrated Metal--Organic Frameworks to
 Doubly Interpenetrated Metal--Organic Frameworks
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3899
_journal_paper_doi               10.1021/acs.chemmater.6b05277
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'C57 H36 N12 Ni3 O18'
_chemical_formula_weight         1353.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'C -2y'
_space_group_name_H-M_alt        'C 1 m 1'
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.57(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.384(3)
_cell_length_b                   28.376(6)
_cell_length_c                   13.079(3)
_cell_measurement_reflns_used    7852
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.000
_cell_measurement_theta_min      3.005
_cell_volume                     6052(2)
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_collection       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2363
_diffrn_reflns_av_unetI/netI     0.2351
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18603
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.000
_diffrn_reflns_theta_max         24.000
_diffrn_reflns_theta_min         3.005
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.743
_exptl_crystal_description       plate
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         8954
_refine_ls_number_restraints     542
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.2243
_refine_ls_R_factor_gt           0.1322
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3130
_refine_ls_wR_factor_ref         0.3923
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3897
_reflns_number_total             8954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b05277_si_002.cif
_cod_data_source_block           l15_053mono_sq
_cod_depositor_comments
'Adding full bibliography for 4002747--4002748.cif.'
_cod_database_code               4002747
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              63023
_shelx_hkl_checksum              10792
_shelx_fab_checksum              9235