Effect of the substituents on the spin coupling between iminosemiquinone π-radicals mediated by diamagnetic metal ions: l.s. Co(iii) vs Ga(iii)
Chaudhuri, Phalguni; Wagner, Rita; Pieper, Ulrich; Biswas, Biplab; Weyhermüller, Thomas; Dalton Transactions  (2008) 1286–1288; doi:10.1039/b717004a

data_7003538
_publ_section_title
;
 Effect of the substituents on the spin coupling between
 iminosemiquinone \p-radicals mediated by diamagnetic metal ions: l.s.
 Co(iii) vs Ga(iii)
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1286
_journal_page_last               1288
_journal_paper_doi               10.1039/b717004a
_journal_year                    2008
_chemical_formula_sum            'C84 H123 Co N3 O3'
_chemical_formula_weight         1281.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 97.77(1)
_cell_angle_gamma                90.00
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_cell_length_c                   34.0664(8)
_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '2014 images at 0.5 deg. in\w and 20 sec.'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque parallelepiped'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+5.4393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                14435
_reflns_number_total             18094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717004a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+5.4393P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+5.4393P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7925.3(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003538