Bromine–bromine interactions enhanced plasticity for the bending of a single crystal without affecting fluorescent properties
Paikar, Arpita; Podder, Debasish; Chowdhury, Srayoshi Roy; Sasmal, Supriya; Haldar, Debasish; CrystEngComm 21 (2019) 589–; doi:10.1039/C8CE02086H

data_7232027
_publ_section_title
;
 Bromine--bromine interactions enhanced plasticity for the bending of a
 single crystal without affecting fluorescent properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              589
_journal_paper_doi               10.1039/C8CE02086H
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C13 H12 Br N O3'
_chemical_formula_sum            'C13 H12 Br N O3'
_chemical_formula_weight         310.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-10-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-11-06 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.906(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5570(4)
_cell_length_b                   4.03422(16)
_cell_length_c                   27.4354(15)
_cell_measurement_reflns_used    3877
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      27.5270
_cell_measurement_theta_min      2.6940
_cell_volume                     1272.34(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_details
;
  1 omega    7.00   34.00   1.0000    3.2600
omega____ theta____ kappa____ phi______ frames
    -        0.7031  -23.0000  -44.4084 27

  2 omega  -87.00  -62.00   1.0000    3.2600
omega____ theta____ kappa____ phi______ frames
    -        0.7031  -23.0000  -44.4084 25

  3 omega  -34.00   -7.00   1.0000    3.2600
omega____ theta____ kappa____ phi______ frames
    -        0.7031  -23.0000  -44.4084 27

  4 omega -120.00  -59.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.1056  178.0000   90.0000 61

  5 omega   57.00  105.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       29.5119   57.0000 -180.0000 48

  6 omega  -11.00   75.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       29.5119  -99.0000   30.0000 86

  7 omega   -6.00   35.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       29.5119   57.0000 -180.0000 41

  8 omega  -34.00   63.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       29.5119  -57.0000 -120.0000 97

  9 omega  -51.00  106.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       29.5119   19.0000 -180.0000 157
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0460171000
_diffrn_orient_matrix_UB_12      0.0133243000
_diffrn_orient_matrix_UB_13      0.0150994000
_diffrn_orient_matrix_UB_21      -0.0365368000
_diffrn_orient_matrix_UB_22      0.0662695000
_diffrn_orient_matrix_UB_23      -0.0200153000
_diffrn_orient_matrix_UB_31      -0.0187249000
_diffrn_orient_matrix_UB_32      -0.1622638000
_diffrn_orient_matrix_UB_33      -0.0069330000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8496
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.075
_diffrn_reflns_theta_min         1.850
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.3258
_exptl_crystal_size_mid          0.22589
_exptl_crystal_size_min          0.1589
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+2.4062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2562
_reflns_number_total             2833
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce02086h2.cif
_cod_data_source_block           dibromoaa
_cod_depositor_comments          'Adding full bibliography for 7232027.cif.'
_cod_original_cell_volume        1272.35(10)
_cod_database_code               7232027
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N Br'
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C4(H4), C8(H8)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C13(H13a,H13b,H13c)
;
_olex2_submission_special_instructions 'No special instructions were received'