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_7041511
_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            'C42 H60 Ga O6'
_chemical_formula_weight         730.62
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2016-11-09 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                76.352(5)
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_cell_measurement_temperature    100(2)
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_cell_volume                     2082.0(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction
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CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40873
_diffrn_reflns_point_group_measured_fraction_full 0.843
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.188
_diffrn_reflns_theta_min         3.017
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.8792
_exptl_absorpt_correction_T_min  0.7731
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       Block
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.335
_exptl_crystal_size_min          0.188
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.734
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_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.093(6)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         18099
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0479P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0.614
_reflns_Friedel_fraction_full    0.689
_reflns_Friedel_fraction_max     0.611
_reflns_number_gt                16504
_reflns_number_total             18099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04281c2.cif
_cod_data_source_block           ga_test
_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               7041511
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.879
_shelx_res_checksum              78431