Temperature dependence of photoluminescence and hydrogen bonding revealed for the first time in templated borate family: synthesis, structure and properties of a pentborate [Emmim][B5O6(OH)4]
Pan, Chun-Yang; Zhou, Kang; Li, Jun; Zhao, Feng-Hua; Liu, Zhi-Qiang; Chen, Zhuo-Qing; Dalton Transactions  (2017) –; doi:10.1039/C7DT03896H

data_7044653
_publ_section_title
;
 Temperature dependence of photoluminescence and hydrogen bonding revealed
 for the first time in templated borate family: synthesis, structure and
 properties of a pentborate [Emmim][B5O6(OH)4]
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03896H
_journal_year                    2017
_chemical_formula_sum            'C7 H17 B5 N2 O10'
_chemical_formula_weight         343.27
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccxpmy4
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-11-21 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.366(2)
_cell_length_b                   11.650(2)
_cell_length_c                   11.659(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1543.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15030
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.106
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             621
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.410
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.410
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2322
_reflns_number_gt                2294
_reflns_number_total             3511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03896h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2018-01-26
Z value and formula changed. Original ones were absurd
                 miguel
;
_cod_original_cell_volume        1543.9(5)
_cod_original_formula_sum        'C H B N O'
_cod_original_formula_units_Z    23
_cod_original_formula_weight     53.84
_cod_database_code               7044653