Exploring short-wavelength birefringent crystals <i>via</i> triggering cooperative arrangement between different π-conjugated groups.
Wang, Xiao; Han, Tingwen; Poeppelmeier, Kenneth R.; Hou, Xueling; Pan, Shilie; Zhang, Fangfang; Chemical communications (Cambridge, England) 60 (2024) 13566–13569; doi:10.1039/d4cc05266h

data_7133894
_publ_section_title
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 Exploring short-wavelength birefringent crystals <i>via</i> triggering
 cooperative arrangement between different &#x3c0;-conjugated groups.
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_journal_issue                   92
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13566
_journal_page_last               13569
_journal_paper_doi               10.1039/d4cc05266h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         '0.5(C12 H16 B4 Cs8 O36)'
_chemical_formula_sum            'C6 H8 B2 Cs4 O18'
_chemical_formula_weight         921.38
_chemical_name_systematic        Cs4(HC2O4)2(C2O4).[B(OH)3]2
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-26 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2578(15)
_cell_length_b                   24.484(3)
_cell_length_c                   3.9326(6)
_cell_measurement_reflns_used    1644
_cell_measurement_temperature    152.0
_cell_measurement_theta_max      22.38
_cell_measurement_theta_min      2.27
_cell_volume                     1084.0(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      302.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7888
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         1.663
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.751
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6018
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0743 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.8071.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.823
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0242P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1021
_reflns_number_total             1420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05266h2.cif
_cod_data_source_block           d1
_cod_depositor_comments
'Adding full bibliography for 7133893--7133894.cif.'
_cod_database_code               7133894
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1.a Riding coordinates:
 O1(H1), O2(H2), O2(O3), O2(H3), O6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'