Tuning the Adsorption Properties of Isoreticular Pyrazolate-Based Metal-Organic Frameworks through Ligand Modification
Valentina Colombo; Carmen Montoro; Angelo Maspero; Giovanni Palmisano; Norberto Masciocchi; Simona Galli; Elisa Barea; Jorge A. R. Navarro; Journal of the American Chemical Society 134 (2012) 12830–12843; doi:10.1021/ja305267m

data_4118433
_publ_contact_author_address
;
      Dipartimento di Scienza e Alta Tecnologia,
      Universita' dell'Insubria,
      Via Valleggio 11, 22100 Como, Italy
;
_publ_contact_author_email       valentina.colombo@uninsubria.it
_publ_contact_author_fax         +39-031-2386630
_publ_contact_author_name        'Dr. Valentina Colombo'
_publ_contact_author_phone       +39-031-2386627
_publ_section_title
;
 Tuning the Adsorption Properties of Isoreticular Pyrazolate-Based
 Metal-Organic Frameworks through Ligand Modification
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12830
_journal_page_last               12843
_journal_paper_doi               10.1021/ja305267m
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C27 H25 N9 Ni O7 S2'
_chemical_formula_structural     'Ni1 (C12 H9 N4 S1 O3)2 (C3 H7 N1 O1)'
_chemical_formula_sum            'C27 H25 N9 Ni O7 S2'
_chemical_formula_weight         710.37
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.2922(55)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.45297(44)
_cell_length_b                   15.0032(13)
_cell_length_c                   17.6120(26)
_cell_measurement_temperature    363
_cell_volume                     1968.8(4)
_computing_cell_refinement       'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_publication_material  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_solution    'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_diffrn_ambient_temperature      363
_diffrn_detector_type            'Bruker Lynxeye linear PSD'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_F_000             732
_pd_char_colour                  yellow
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        70
_pd_meas_2theta_range_min        6
_pd_meas_number_of_points        3201
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        70
_pd_proc_2theta_range_min        6
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.019
_pd_proc_ls_prof_wR_expected     0.007
_pd_proc_ls_prof_wR_factor       0.028
_pd_spec_mounting
;
packed powder pellet
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              15
_pd_spec_size_thick              0.15
_refine_ls_extinction_method     none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     52
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Y~i~]'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ja305267m_si_003.cif
_cod_data_source_block           C27H25N9NiO7S2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[Y~i~]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/[Y~i~]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1968.85(36)
_cod_database_code               4118433