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_7128479
_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         'C10 H20 Ba N2 O11, H2 O'
_chemical_formula_sum            'C10 H22 Ba N2 O12'
_chemical_formula_weight         499.63
_chemical_name_common            'Eisenberg2 (Eliyahu)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-10 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                99.936(3)
_cell_angle_beta                 100.163(3)
_cell_angle_gamma                110.800(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2640(4)
_cell_length_b                   9.1520(4)
_cell_length_c                   14.5730(9)
_cell_measurement_reflns_used    2897
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.046
_cell_measurement_theta_min      2.938
_cell_volume                     861.85(9)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2897
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.046
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_min         2.938
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.369
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         2897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+0.9169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2796
_reflns_number_total             2897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00420d2.cif
_cod_data_source_block           Eisenberg2
_cod_depositor_comments
'Adding full bibliography for 7128478--7128480.cif.'
_cod_original_cell_volume        861.85(8)
_cod_database_code               7128479
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.567
_shelx_estimated_absorpt_t_max   0.718
_shelx_res_checksum              52438
_shelx_hkl_checksum              37912