2,3,5-Trichloro-6-(4-methylpiperidin-1-yl)-1,4-benzoquinone: a synchrotron study
Bowes, Katharine F.; Cole, Jacqueline M.; Szablewski, Marek; Acta Crystallographica Section E 61 (2005) o696–o698; doi:10.1107/S1600536805004010

data_2205364
_publ_section_title
;
 2,3,5-Trichloro-6-(4-methylpiperidin-1-yl)-1,4-benzoquinone: a
 synchrotron study
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o696
_journal_page_last               o698
_journal_paper_doi               10.1107/S1600536805004010
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C12 H12 Cl3 N O2'
_chemical_formula_moiety         'C12 H12 Cl3 N O2'
_chemical_formula_sum            'C12 H12 Cl3 N O2'
_chemical_formula_weight         308.58
_chemical_name_systematic
;
2,3,5-Trichloro-6-(4-methylpiperidin-1-yl)-1,4-benzoquinone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.64(3)
_cell_angle_beta                 83.96(3)
_cell_angle_gamma                82.27(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9577(14)
_cell_length_b                   9.3611(19)
_cell_length_c                   10.724(2)
_cell_measurement_reflns_used    3573
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.48
_cell_volume                     651.6(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source         'Station 9.8, SRS, Daresbury labs, UK'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6928
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4339
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
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_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.1747P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                2932
_reflns_number_total             3099
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6166.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        651.6(2)
_cod_database_code               2205364
_cod_database_fobs_code          2205364