Thiophene-benzoquinones: synthesis, crystal structures and preliminary coordination chemistry of derived anilate ligands.
Atzori, Matteo; Pop, Flavia; Cauchy, Thomas; Mercuri, Maria Laura; Avarvari, Narcis; Organic & biomolecular chemistry 12 (2014) 8752–8763; doi:10.1039/c4ob01582g

data_7154065
_publ_section_title
;
 Thiophene-benzoquinones: synthesis, crystal structures and preliminary
 coordination chemistry of derived anilate ligands.
;
_journal_issue                   43
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8752
_journal_page_last               8763
_journal_paper_doi               10.1039/c4ob01582g
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         'C10 H10 Br2 O4'
_chemical_formula_sum            'C10 H10 Br2 O4'
_chemical_formula_weight         354.00
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_angle_beta                 96.958(8)
_cell_angle_gamma                90.000(6)
_cell_formula_units_Z            2
_cell_length_a                   8.9370(11)
_cell_length_b                   5.0321(2)
_cell_length_c                   13.3138(12)
_cell_measurement_reflns_used    2095
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      4.33
_cell_volume                     594.34(9)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  area_detector
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       16
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_diffrn_reflns_number            6898
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         4.33
_exptl_absorpt_coefficient_mu    6.815
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.2
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_exptl_crystal_size_min          0.02
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1286
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_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0623
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0082P)^2^+0.9730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                965
_reflns_number_total             1286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob01582g2.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7154065--7154070.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7154065