Microporous metal‒organic layer built from pentanuclear tetrahedral units: gas sorption and magnetism
Tan, Yan-Xi; Zhang, Ying; He, Yan-Ping; Zheng, Yan-Jun; New J. Chem. 38 (2014) 5272–; doi:10.1039/C4NJ00517A

data_7054395
_publ_section_title
;
 Microporous metal--organic layer built from pentanuclear tetrahedral
 units: gas sorption and magnetism
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              5272
_journal_paper_doi               10.1039/C4NJ00517A
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C68 H69.69 N24.33 Ni5 O13'
_chemical_formula_weight         1729.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.0550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8290(2)
_cell_length_b                   14.3210(2)
_cell_length_c                   28.6903(3)
_cell_measurement_reflns_used    18966
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      74.2529
_cell_measurement_theta_min      2.2267
_cell_volume                     8145.84(16)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'CrysAlisPro, Agilent Technologies'
_computing_publication_material  'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31793
_diffrn_reflns_theta_full        64.9871
_diffrn_reflns_theta_max         74.2529
_diffrn_reflns_theta_min         2.2267
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3589
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         2.206
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         14315
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1416P)^2^+25.0388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                12881
_reflns_number_total             14315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00517a2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7054395.cif.'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7054395