3,3'-Dibromo-5,5'-bis[(<i>S</i>)-<small>L</small>-menthyloxy]-4,4'-(hexane-1,6-diyldiimino)difuran-2(5<i>H</i>)-one
Wang, Zhao-Yang; Song, Xiu-Mei; Cai, Yue-Peng; Mao, Zheng-Zhou; Acta Crystallographica Section E 64 (2008) o1642–; doi:10.1107/S1600536808020333

data_2219078
_publ_section_title
3,3'-Dibromo-5,5'-bis[(<i>S</i>)-<small>L</small>-menthyloxy]-4,4'-(hexane-1,6-diyldiimino)difuran-2(5<i>H</i>)-one
_journal_coeditor_code           KP2170
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1642
_journal_paper_doi               10.1107/S1600536808020333
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C34 H54 Br2 N2 O6'
_chemical_formula_moiety         'C34 H54 Br2 N2 O6'
_chemical_formula_sum            'C34 H54 Br2 N2 O6'
_chemical_formula_weight         746.61
_chemical_name_systematic
;
3,3'-Dibromo-5,5'-bis[(<i>S</i>)-l-menthyloxy]-4,4'-(hexane-1,6-
diyldiimino)difuran-2(5<i>H</i>)-one
;
_space_group_IT_number           1
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.0370(10)
_cell_angle_beta                 93.214(2)
_cell_angle_gamma                100.499(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2302(2)
_cell_length_b                   9.1319(2)
_cell_length_c                   12.7193(3)
_cell_measurement_reflns_used    2819
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.01
_cell_volume                     902.37(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11045
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.289
_exptl_absorpt_correction_T_max  0.6449
_exptl_absorpt_correction_T_min  0.5666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.252
_refine_ls_abs_structure_details 'Flack (1983), 2587 Friedel pairs'
_refine_ls_abs_structure_Flack   0.001(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5935
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0205P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                4414
_reflns_number_total             5935
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2170.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_database_code               2219078
_cod_database_fobs_code          2219078