High thermal and chemical stability in pyrazolate-bridged metal‒organic frameworks with exposed metal sites
Colombo, Valentina; Galli, Simona; Choi, Hye Jin; Han, Ggoch Ddeul; Maspero, Angelo; Palmisano, Giovanni; Masciocchi, Norberto; Long, Jeffrey R.; Chemical Science 2 (2011) 1311–; doi:10.1039/c1sc00136a

data_1515966
_publ_section_title
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 High thermal and chemical stability in pyrazolate-bridged metal--organic
 frameworks with exposed metal sites
;
_journal_issue                   7
_journal_name_full               'Chemical Science'
_journal_page_first              1311
_journal_paper_doi               10.1039/c1sc00136a
_journal_volume                  2
_journal_year                    2011
_chemical_compound_source        synthesis
_chemical_formula_structural     'Ni3 (C15 H9 N6)2 (C1 H4 O)3 (H2 O)10'
_chemical_formula_sum            'C33 H50 N12 Ni3 O13'
_chemical_formula_weight         998.9
_chemical_name_systematic
;
?
;
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.54898(83)
_cell_length_b                   18.54898(83)
_cell_length_c                   18.54898(83)
_cell_measurement_temperature    298(2)
_cell_volume                     6382.0(5)
_computing_cell_refinement       'Bruker TOPAS-R'
_computing_data_collection       'Bruker D8 Command'
_computing_structure_refinement  'Bruker TOPAS-R'
_computing_structure_solution    'Bruker TOPAS-R'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_type            'Bruker Lynxeye position linear PSD'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Nickel filter'
_diffrn_radiation_wavelength     'CuK\a~1~ 1.54056 CuK\a~2~ 1.54439'
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_crystal_density_diffrn    1.00
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_pd_char_colour                  yellow
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        5001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.042
_pd_proc_ls_prof_wR_expected     0.003
_pd_proc_ls_prof_wR_factor       0.068
_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              14
_pd_spec_size_thick              0.15
_refine_ls_extinction_method     none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     11
_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            c1sc00136a1.cif
_cod_data_source_block
;
;
_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        6382.05(85)
_cod_original_formula_sum        'C33 H50 Ni3 N12 O13'
_cod_database_code               1515966