Adsorption properties and structure of CO2 adsorbed on open coordination sites of metal-organic framework Ni2(dhtp) from gas adsorption, IR spectroscopy and X-ray diffraction.
Dietzel, Pascal D C; Johnsen, Rune E; Fjellvåg, Helmer; Bordiga, Silvia; Groppo, Elena; Chavan, Sachin; Blom, Richard; Chemical communications (Cambridge, England)  (2008) 5125–5127; doi:10.1039/b810574j

data_7103447
_publ_section_title
;
 Adsorption properties and structure of CO2 adsorbed on open
 coordination sites of metal-organic framework Ni2(dhtp) from gas
 adsorption, IR spectroscopy and X-ray diffraction.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5125
_journal_page_last               5127
_journal_paper_doi               10.1039/b810574j
_journal_year                    2008
_chemical_formula_moiety         'C4 H O3 Ni, 0.668(C O2)'
_chemical_formula_sum            'C4.668 H Ni O4.336'
_chemical_formula_weight         185.17
_chemical_name_common
;2,5-Dioxido-1,4-benzenedicarboxylatodinickel(ii) carbon
dioxide adduct
;
_chemical_name_systematic
;
2,5-Dioxido-1,4-benzenedicarboxylatodinickel(II) carbon dioxide adduct
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            18
_cell_length_a                   25.7836(11)
_cell_length_b                   25.7836(11)
_cell_length_c                   6.7474(3)
_cell_measurement_temperature    100.00
_cell_volume                     3884.7(5)
_computing_cell_refinement       WINPOW
_computing_publication_material  WINPOW
_computing_structure_refinement  WINPOW
_diffrn_ambient_temperature      100
_diffrn_detector                 '6-chain scintillation counters'
_diffrn_measurement_device_type  'goniometer head'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.520054
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.92
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   cylinder
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             1650.6
_pd_char_colour                  green-yellow
_pd_instr_location
;
Swiss Norwegian Beam Lines (SNBL/BM01B) at ESRF, Grenoble
;
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        27.512
_pd_meas_2theta_range_min        1.024
_pd_meas_number_of_points        6622
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.004
_pd_proc_2theta_range_max        25.499
_pd_proc_2theta_range_min        1.027
_pd_proc_info_data_reduction
;
?
;
_pd_proc_ls_background_function  Chebyshev
_pd_proc_ls_profile_function     'split pseudo-Voigt'
_pd_proc_ls_prof_R_factor        0.0590
_pd_proc_ls_prof_wR_expected     0.0264
_pd_proc_ls_prof_wR_factor       0.0814
_pd_proc_wavelength              0.520054
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              5.000
_pd_spec_size_equat              1.000
_pd_spec_size_thick              1.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.09
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     59
_refine_ls_number_restraints     21
_refine_ls_R_I_factor            0.0156
_refine_ls_shift/su_max          0.2840
_refine_ls_shift/su_mean         0.0580
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b810574j.txt
_cod_data_source_block           CPO27Ni-CO2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C4.668 H O4.336 Ni'
_cod_database_code               7103447