Halogen bonding synthon crossover in conformational polymorphism
Khavasi, Hamid Reza; Tehrani, Alireza Azhdari; CrystEngComm 15 (2013) 5813–; doi:10.1039/c3ce40600h

data_7210002
_publ_section_title
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 Halogen bonding synthon crossover in conformational polymorphism
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_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5813
_journal_paper_doi               10.1039/c3ce40600h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C11 H8 Br N3 O'
_chemical_formula_weight         278.11
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.724(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8163(6)
_cell_length_b                   22.850(3)
_cell_length_c                   11.918(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1038.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1286
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11155
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.969
_exptl_crystal_density_diffrn    0.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             57
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.369
_refine_ls_shift/su_mean         0.039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+1.4734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                2468
_reflns_number_total             2785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40600h.txt
_cod_data_source_block           e:\measurement\c63\khc63-85k
_cod_depositor_comments
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2018-02-22
Z value and formula changed from original absurd values
                 miguel
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_cod_original_formula_sum        'C H Br N O'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     122.94
_cod_database_code               7210002