Cubic Octanuclear Ni(II) Clusters in Highly Porous Polypyrazolyl-Based Materials
Norberto Masciocchi; Simona Galli; Valentina Colombo; Angelo Maspero; Giovanni Palmisano; Behnam Seyyedi; Carlo Lamberti; Silvia Bordiga; Journal of the American Chemical Society 132 (2010) 7902–7904; doi:10.1021/ja102862j

data_4102533
_publ_section_title
;
 Cubic Octanuclear Ni(II) Clusters in Highly Porous Polypyrazolyl-Based
 Materials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7902
_journal_page_last               7904
_journal_paper_doi               10.1021/ja102862j
_journal_volume                  132
_journal_year                    2010
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C16 H8 Cl2 N6 Ni1 O4'
_chemical_formula_structural     'Ni(Cl)2 (H2O)2 (C16 H8 N6 O4)'
_chemical_formula_sum            'C16 H8 Cl2 N6 Ni O4'
_chemical_formula_weight         477.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.855(28)
_cell_angle_beta                 109.9259(93)
_cell_angle_gamma                89.246(32)
_cell_formula_units_Z            1
_cell_length_a                   6.31493(75)
_cell_length_b                   3.6201(12)
_cell_length_c                   18.4226(27)
_cell_measurement_temperature    298(2)
_cell_volume                     394.46(15)
_computing_cell_refinement       TOPAS-R
_computing_data_collection       'D8 software (Bruker AXS)'
_computing_publication_material  TOPAS-R
_computing_structure_refinement  TOPAS-R
_computing_structure_solution    TOPAS-R
_diffrn_ambient_temperature      298(2)
_diffrn_detector_type            'Linear Position Sensitive Detector'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Nickel filter'
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             232
_pd_char_colour                  green
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_min        4.5
_pd_meas_number_of_points        5026
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        75.0
_pd_proc_2theta_range_min        4.5
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.025
_pd_proc_ls_prof_wR_factor       0.036
_pd_spec_mounting                ' packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              20
_pd_spec_size_thick              0.2
_refine_ls_extinction_method     none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     32
_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            ja102862j_si_006.cif
_cod_data_source_block           Compound5
_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        394.47(15)
_cod_original_formula_sum        'C16 H8 Cl2 N6 Ni1 O4'
_cod_database_code               4102533