Polymorphism and surface diversity arising from stress-induced transformations – the case of multicomponent forms of carbamazepine
Schneider-Rauber, Gabriela; Arhangelskis, Mihails; Bond, Andrew D.; Ho, Raimundo; Nere, Nandkishor; Bordawekar, Shailendra; Sheikh, Ahmad Y.; Jones, William; Acta Crystallographica Section B 77 (2021) 54–67; doi:10.1107/S2052520620015437

data_2108741
_publ_section_title
;
 Polymorphism and surface diversity arising from stress-induced
 transformations -- the case of multicomponent forms of carbamazepine
;
_journal_coeditor_code           RM5042SUP1
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              54
_journal_page_last               67
_journal_paper_doi               10.1107/S2052520620015437
_journal_volume                  77
_journal_year                    2021
_chemical_formula_moiety         '2(C15 H12 N2 O), C2 H3 F3 O'
_chemical_formula_sum            'C32 H27 F3 N4 O3'
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_cell_volume                     1398.30(9)
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'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
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_diffrn_ambient_temperature      180(2)
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_diffrn_measurement_method       '\w and \f-scans'
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_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1097P)^2^+1.7226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3537
_reflns_number_total             5304
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rm5042sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2108741.cif.'
_cod_database_code               2108741
_cod_database_fobs_code          2108741
_cambridge_user_name             'Gabi Schneider-Rauber'
_cambridge_user_crsid            gs487
_cambridge_supervisor_name       'William Jones'
_cambridge_supervisor_crsid      wj10
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             762o16H_4
_cambridge_data_id               WJ_K3_0034
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              87998
_shelx_hkl_checksum              79721