Three closely-related cyclohexanols (C~35~H~27~<i>X</i>~2~N~3~O~3~; <i>X</i> = F, Cl or Br): similar molecular structures but different crystal structures
Samshuddin, Seranthimata; Jasinski, Jerry P.; Butcher, Ray J.; Neuhardt, Elizabeth A.; Narayana, Badiadka; Yathirajan, Hemmige S.; Glidewell, Christopher; Acta Crystallographica Section C 70 (2014) 953–959; doi:10.1107/S2053229614019937

data_2019671
_publ_section_title
;
 Three closely-related cyclohexanols (C~35~H~27~<i>X</i>~2~N~3~O~3~;
 <i>X</i> = F, Cl or Br): similar molecular structures but different
 crystal structures
;
_journal_coeditor_code           SK3563
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              953
_journal_page_last               959
_journal_paper_doi               10.1107/S2053229614019937
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C35 H27 F2 N3 O3'
_chemical_formula_moiety         'C35 H27 F2 N3 O3'
_chemical_formula_sum            'C35 H27 F2 N3 O3'
_chemical_formula_weight         575.60
_chemical_name_systematic
(1<i>RS</i>,2<i>SR</i>,3<i>SR</i>,4<i>RS</i>,5<i>RS</i>)-3,5-Bis(4-fluorophenyl)-2,4-bis(pyridine-2-carbonyl)1-(pyridin-2-yl)cyclohexanol
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
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_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
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_computing_data_reduction        'CrysAlisRed (Agilent, 2012)'
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'SHELXL2014 (Sheldrick, 2014) and PLATON (Spek, 2009)'
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_diffrn_ambient_temperature      200(2)
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_diffrn_measurement_device_type  'Agilent Eos Gemini'
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_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
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_exptl_crystal_size_mid          0.090
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_refine_diff_density_min         -0.198
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5754
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_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0634P)^2^+1.1285P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     I>2\s(I)
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'Adding full bibliography for 2019671--2019673.cif.'
_cod_database_code               2019671
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