Synthesis, structure and properties of a high-energy metal–organic framework fuel [Cu(MTZ)2(CTB)2]n
Mei, Haozheng; Xu, Yiqiang; Lei, Guorong; Cao, Wenli; Li, Zhimin; Zhang, Jianguo; New Journal of Chemistry 46 (2022) 1687–1692; doi:10.1039/D1NJ05710C

data_7061178
_publ_section_title
;
 Synthesis, structure and properties of a high-energy metal--organic
 framework fuel [Cu(MTZ)2(CTB)2]n
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1687
_journal_page_last               1692
_journal_paper_doi               10.1039/D1NJ05710C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C10 H16 B2 Cu N16'
_chemical_formula_sum            'C10 H16 B2 Cu N16'
_chemical_formula_weight         445.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
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Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
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_audit_update_record
;
2021-01-29 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            blue
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+11.1398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061178.cif.
;
_cod_original_cell_volume        1897.4(7)
_cod_database_code               7061178
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.891
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 B1(H1D,H1E)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C3(H3)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_shelx_res_checksum              46930
_olex2_submission_special_instructions 'No special instructions were received'