Orthogonal smectic and nematic ordering in three-ring polar bent-core molecules with anti-parallel arrangement
Pal, Santanu Kumar; Kaur, Supreet; Punjani, Vidhika; Mohiuddin, Golam; New J. Chem. 41 (2017) 5403–5411; doi:10.1039/C7NJ00272F

data_7056186
_publ_section_title
;
 Orthogonal smectic and nematic ordering in three-ring polar bent-core
 molecules with anti-parallel arrangement
;
_journal_issue                   13
_journal_name_full               'New J. Chem.'
_journal_page_first              5403
_journal_page_last               5411
_journal_paper_doi               10.1039/C7NJ00272F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C23 H28 N O4'
_chemical_formula_sum            'C23 H28 N O4'
_chemical_formula_weight         382.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
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_audit_update_record
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2016-12-12 deposited with the CCDC.
2017-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.815(6)
_cell_angle_gamma                90
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CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
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CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
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CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      293
_diffrn_detector                 CCD
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_diffrn_measured_fraction_theta_full 0.997
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_diffrn_measurement_details
;
scan:
    Number of images: 629
               Slice: -69.0000 - 119.7000
         Image width: 0.3000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 240.0000
                 XTD: 49.8600
              2theta: 29.8900
scan:
    Number of images: 533
               Slice: -69.0000 - 90.9000
         Image width: 0.3000
            Exp time: 10.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 54.0000
                 Phi: 0.0000
                 XTD: 49.8600
              2theta: 29.8900
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_diffrn_measurement_device
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XtaLABmini: Fixed Chi 2 circle
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_diffrn_measurement_device_type
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Rigaku Mercury375R (2x2 bin mode)
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_diffrn_source                   'Sealed Tube'
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_exptl_absorpt_coefficient_mu    0.081
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_exptl_crystal_description       block
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_refine_diff_density_max         0.314
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1297P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            c7nj00272f2.cif
_cod_data_source_block           sbc8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7056186
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00L(H00K,H00L), C00M(H00M,H00N), C00N(H00O,H00P), C00O(H00Q,H00R), C00P(H00S,
 H00T), C00Q(H00U,H00V), C00R(H00W,H00X)
2.b Aromatic/amide H refined with riding coordinates:
 N004(H004), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J)
2.c Idealised Me refined as rotating group:
 C00K(H00A,H00B,H00C), C00S(H00Y,H,HA)
;
_shelx_res_checksum              47151
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'