Diverse structures of metal-organic frameworks based on different metal ions: luminescence and gas adsorption properties.
Zhang, Chuan-Lei; Qin, Ling; Shi, Zhen-Zhen; Zheng, He-Gen; Dalton transactions (Cambridge, England : 2003) 44 (2015) 4238–4245; doi:10.1039/c4dt03627a

data_7033607
_publ_section_title
;
 Diverse structures of metal-organic frameworks based on different metal
 ions: luminescence and gas adsorption properties.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4238
_journal_page_last               4245
_journal_paper_doi               10.1039/c4dt03627a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C35 H31 N3 Ni O9'
_chemical_formula_weight         696.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-05-07 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                70.8350(10)
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_cell_angle_gamma                76.9930(10)
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_cell_length_c                   13.8198(13)
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_cell_measurement_temperature    293(2)
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_cell_volume                     1600.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_max         26.37
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_exptl_absorpt_coefficient_mu    0.668
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_exptl_absorpt_correction_T_min  0.8147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      1.445
_exptl_crystal_density_method    'not measured'
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0608
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1110P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                5306
_reflns_number_total             6421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03627a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033604--7033607.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033607