Tröger's base quasiracemates and crystal packing tendencies
Cross, Jacob T.; Rossi, Nicholas A.; Serafin, Mateusz; Wheeler, Kraig A.; CrystEngComm 16 (2014) 7251–; doi:10.1039/C4CE00323C

data_7217451
_publ_section_title
;
 Tr\"oger's base quasiracemates and crystal packing tendencies
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              7251
_journal_paper_doi               10.1039/C4CE00323C
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C15 H12 Br2 N2, C15 H12 Cl2 N2'
_chemical_formula_sum            'C30 H24 Br2 Cl2 N4'
_chemical_formula_weight         671.25
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                83.053(1)
_cell_angle_beta                 77.266(2)
_cell_angle_gamma                80.846(1)
_cell_formula_units_Z            1
_cell_length_a                   6.3103(2)
_cell_length_b                   10.2540(3)
_cell_length_c                   10.7089(3)
_cell_measurement_reflns_used    8085
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.217
_cell_measurement_theta_min      4.249
_cell_volume                     664.62(3)
_computing_cell_refinement       APEX2
_computing_data_collection       APEX2
_computing_data_reduction
;
SAINT (Bruker, 2010) and XPREP (Bruker, 2010)
;
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'XSEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14612
_diffrn_reflns_point_group_measured_fraction_full 0.859
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.212
_diffrn_reflns_theta_min         4.249
_exptl_absorpt_coefficient_mu    5.941
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.182
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Flack x determined using 1728 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4174
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0633P)^2^+0.7001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    0.738
_reflns_Friedel_fraction_max     0.735
_reflns_number_gt                4123
_reflns_number_total             4174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00323c2.cif
_cod_data_source_block           14kaw08
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               7217451
_shelx_estimated_absorpt_t_min   0.251
_shelx_estimated_absorpt_t_max   0.411
_shelxl_version_number           2014-1
_shelx_res_checksum              59499