Metal-Organic Framework Based on a Trinickel Secondary Building Unit Exhibiting Gas-Sorption Hysteresis
Shengqian Ma; Xi-Sen Wang; Erika S. Manis; Christopher D. Collier; Hong-Cai Zhou; Inorganic Chemistry 46 (2007) 3432–3434; doi:10.1021/ic070338v

data_4308271
_publ_section_title
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Metal-Organic Framework Based on a Trinickel Secondary Building Unit
Exhibiting Gas-Sorption Hysteresis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3432
_journal_page_last               3434
_journal_paper_doi               10.1021/ic070338v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'Ni3 O (C24H12N3O6)2 (H2O)3'
_chemical_formula_sum            'C48 H30 N6 Ni3 O16'
_chemical_formula_weight         1122.91
_chemical_melting_point          ?
_chemical_name_common            PCN-5
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 123.188(2)
_cell_angle_gamma                90.00
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_cell_measurement_temperature    293(2)
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_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 1.000
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'LIGHT GREEN'
_exptl_crystal_density_diffrn    0.835
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2288
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                5776
_reflns_number_total             8083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070338v-file002.cif
_cod_data_source_block           sq
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        8934.7(18)
_cod_database_code               4308271