Combining polarized low-frequency Raman with XRD to identify directional structural motifs in a pyrolysis precursor.
Ben Uliel, Tal; Farber, Eliyahu M.; Aviv, Hagit; Stroek, Wowa; Farbinteanu, Marilena; Tischler, Yaakov R.; Eisenberg, David; Chemical communications (Cambridge, England) 57 (2021) 7015–7018; doi:10.1039/d1cc00420d

data_7128478
_publ_section_title
;
 Combining polarized low-frequency Raman with XRD to identify directional
 structural motifs in a pyrolysis precursor.
;
_journal_issue                   57
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7015
_journal_page_last               7018
_journal_paper_doi               10.1039/d1cc00420d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C12 H18 Ba2 N2 O15'
_chemical_formula_sum            'C12 H10 Ba2 N2 O15'
_chemical_formula_weight         696.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-07-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-21 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 126.721(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   25.8464(8)
_cell_length_b                   5.12150(10)
_cell_length_c                   20.1569(14)
_cell_measurement_reflns_used    7294
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     2138.7(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r8'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r8 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r8'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8149
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.470
_diffrn_reflns_theta_max         27.470
_diffrn_reflns_theta_min         3.157
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.733
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312.00
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0331P)^2^+4.4405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                2295
_reflns_number_total             2452
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1cc00420d2.cif
_cod_data_source_block           BaHNTA-2
_cod_depositor_comments
'Adding full bibliography for 7128478--7128480.cif.'
_cod_database_code               7128478
_olex2_refinement_description
;
1.a Rotating group:
 O7(H7a,H7b)
;
_olex2_submission_special_instructions 'No special instructions were received'