Topology Conversions of Non-Interpenetrated Metal‒Organic Frameworks to Doubly Interpenetrated Metal‒Organic Frameworks
Jeong, Seok; Kim, Dongwook; Park, Jeongin; Shin, Sunyoung; Kim, Hyehyun; Jeong, Gyoung Hwa; Moon, Dohyun; Moon, Hoi Ri; Lah, Myoung Soo; Chemistry of Materials 29 (2017) 3899–; doi:10.1021/acs.chemmater.6b05277

data_4002748
_publ_section_title
;
 Topology Conversions of Non-Interpenetrated Metal--Organic Frameworks to
 Doubly Interpenetrated Metal--Organic Frameworks
;
_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3899
_journal_paper_doi               10.1021/acs.chemmater.6b05277
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'C19 H12 N4 Ni O6'
_chemical_formula_weight         451.04
_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-P 3'
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_cell_length_a                   16.657(2)
_cell_length_b                   16.657(2)
_cell_length_c                   13.173(3)
_cell_measurement_reflns_used    57968
_cell_measurement_temperature    100(2)
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_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
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_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_min         2.305
_diffrn_source                   'PLSII 2D bending magnet'
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_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL3000
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       plate
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_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.420
_refine_ls_R_factor_all          0.1898
_refine_ls_R_factor_gt           0.1364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3774
_refine_ls_wR_factor_ref         0.4123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2192
_reflns_number_total             3954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b05277_si_005.cif
_cod_data_source_block           P15_060P-3_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4002747--4002748.cif.
;
_cod_original_cell_volume        3165.4(11)
_cod_database_code               4002748
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_shelx_hkl_checksum              31912
_shelx_fab_checksum              4383