A thermally stable nanoporous nickel 5-sulfoisophthalate; crystal structure and adsorption properties
Kim, Dae Sung; Forster, Paul M.; Le Toquin, Ronan; Cheetham, Anthony K.; Chemical Communications  (2004) 2148–2149; doi:10.1039/b408535c

data_7111401
_publ_section_title
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 A thermally stable nanoporous nickel 5-sulfoisophthalate; crystal
 structure and adsorption properties
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              2148
_journal_page_last               2149
_journal_paper_doi               10.1039/b408535c
_journal_year                    2004
_chemical_formula_sum            'C16 H19 Na Ni3 O21 S2'
_chemical_formula_weight         810.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.884(3)
_cell_angle_beta                 89.323(4)
_cell_angle_gamma                69.755(3)
_cell_formula_units_Z            2
_cell_length_a                   9.833(2)
_cell_length_b                   11.107(2)
_cell_length_c                   12.615(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1243.2(5)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND 2.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'BRUKER SMART CCD'
_diffrn_measurement_method       '/F AND/W 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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9959
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  0.814177
_exptl_absorpt_correction_T_min  1.000000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             820
_exptl_crystal_size_max          200
_exptl_crystal_size_mid          180
_exptl_crystal_size_min          150
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0530P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                4633
_reflns_number_total             5513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b408535csup1.cif
_cod_data_source_block           datat
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTISCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C16 H19 Na1 Ni3 O21 S2'
_cod_database_code               7111401