Tuning the mechanical flexibility of organic molecular crystals by polymorphism for flexible optical waveguides
Feiler, Torvid; Bhattacharya, Biswajit; Michalchuk, Adam A. L.; Rhim, Seon-Young; Schröder, Vincent; List-Kratochvil, Emil; Emmerling, Franziska; CrystEngComm 23 (2021) 5815–5825; doi:10.1039/D1CE00642H

data_7243371
_publ_section_title
;
 Tuning the mechanical flexibility of organic molecular crystals by
 polymorphism for flexible optical waveguides
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5815
_journal_page_last               5825
_journal_paper_doi               10.1039/D1CE00642H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C12 H8 Br Cl N2 O'
_chemical_formula_sum            'C12 H8 Br Cl N2 O'
_chemical_formula_weight         311.56
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-17
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2021-05-06 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.180(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.4398(3)
_cell_length_b                   19.0129(11)
_cell_length_c                   13.8958(10)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    149.59
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      2.6
_cell_volume                     1172.14(13)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      149.59
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7915
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.757
_diffrn_reflns_theta_min         2.597
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.717
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       Block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.305
_exptl_crystal_size_min          0.108
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.660
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0576
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1953
_reflns_number_total             2497
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00642h4.cif
_cod_data_source_block           BB2
_cod_depositor_comments
'Adding full bibliography for 7243371--7243372.cif.'
_cod_database_code               7243371
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.690
_shelx_estimated_absorpt_t_min   0.288
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C4(H4), C9(H9), C11(H11), C3(H3), C10(H10)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'