(<i>E</i>)-4-Bromo-2-[(phenylimino)methyl]phenol: a new polymorph and thermochromism
Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.; Acta Crystallographica Section C 76 (2020) 1001–1004; doi:10.1107/S2053229620011560

data_2022296
_publ_section_title
;
 (<i>E</i>)-4-Bromo-2-[(phenylimino)methyl]phenol: a new polymorph and
 thermochromism
;
_journal_coeditor_code           YD3009
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1001
_journal_page_last               1004
_journal_paper_doi               10.1107/S2053229620011560
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C13 H10 Br N O'
_chemical_formula_moiety         'C13 H10 Br N O'
_chemical_formula_sum            'C13 H10 Br N O'
_chemical_formula_weight         276.13
_chemical_name_systematic
;
(<i>E</i>)-4-Bromo-2-((phenylimino)methyl]phenol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
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_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.381(5)
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_cell_formula_units_Z            4
_cell_length_a                   25.8944(13)
_cell_length_b                   6.9439(4)
_cell_length_c                   6.1499(4)
_cell_measurement_reflns_used    3202
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.6983
_cell_measurement_theta_min      3.0312
_cell_volume                     1105.48(11)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
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OLEX (Dolomanov <i>et al.</i>, 2009)
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_computing_publication_material
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OLEX (Dolomanov <i>et al.</i>, 2009)
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_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
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_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
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_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_min         3.037
_diffrn_source                   'Enhance (Mo) X-ray Source'
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_exptl_absorpt_correction_T_max  0.585
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;
[CrysAlis PRO (Oxford Diffraction, 2010), based on expressions derived
by
Clark & Reid (1995)]
;
_exptl_crystal_colour            yellow
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_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.950
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Flack <i>x</i> determined using 1007 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.010(19)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0670P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                2142
_reflns_number_total             2254
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yd3009sup1.cif
_cod_data_source_block           1B
_cod_database_code               2022296
_cod_database_fobs_code          2022296
_shelx_estimated_absorpt_t_min   0.223
_shelx_estimated_absorpt_t_max   0.497
_shelx_hkl_checksum              87898
_shelx_res_checksum              85371