RbB<sub>3</sub>O<sub>4</sub>F<sub>2</sub>: a rubidium fluorooxoborate with an unprecedented [B<sub>3</sub>O<sub>5</sub>F<sub>2</sub>]<sup>3-</sup> functionalized unit and a large birefringence.
Lu, Zixiu; Zhang, Fangfang; Tudi, Abudukadi; Yang, Zhihua; Pan, Shilie; Chemical communications (Cambridge, England) 56 (2020) 15333–15336; doi:10.1039/d0cc06851a

data_7127602
_publ_section_title
;
 RbB<sub>3</sub>O<sub>4</sub>F<sub>2</sub>: a rubidium fluorooxoborate
 with an unprecedented
 [B<sub>3</sub>O<sub>5</sub>F<sub>2</sub>]<sup>3-</sup> functionalized
 unit and a large birefringence.
;
_journal_issue                   97
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              15333
_journal_page_last               15336
_journal_paper_doi               10.1039/d0cc06851a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'B3 F2 O4 Rb'
_chemical_formula_weight         219.90
_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'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-08-25 deposited with the CCDC.	2020-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.95
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.698(10)
_cell_length_b                   17.770(10)
_cell_length_c                   7.328(12)
_cell_measurement_reflns_used    316
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.72
_cell_measurement_theta_min      2.29
_cell_volume                     535.3(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3167
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.320
_diffrn_reflns_theta_min         2.292
_exptl_absorpt_coefficient_mu    9.230
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.728
_exptl_crystal_density_meas      2.728
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.153
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.0059(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0336P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                757
_reflns_number_total             1191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc06851a2.cif
_cod_data_source_block           aaa
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127602
_shelxl_version_number           2013-2
_shelx_res_checksum              4014