Structural and magnetic properties of semiquinonate based Al(iii) and Ga(iii) complexes.
Das, Chinmoy; Shukla, Pragya; Sorace, Lorenzo; Shanmugam, Maheswaran; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1439–1448; doi:10.1039/c6dt04281c

data_7041512
_publ_section_title
;
 Structural and magnetic properties of semiquinonate based Al(iii) and
 Ga(iii) complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1439
_journal_page_last               1448
_journal_paper_doi               10.1039/c6dt04281c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C84 H122 Al2 O12'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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;
2016-11-09 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
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_cell_measurement_theta_max      29.1
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_collection
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CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction
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CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_reflns_limit_k_min       -33
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_exptl_crystal_colour            Green
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_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1248P)^2^+7.5685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14170
_reflns_number_total             20671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04281c2.cif
_cod_data_source_block           AL_DIMER
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041511--7041512.cif.
;
_cod_database_code               7041512
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              80652