Accessing Mixed-Halide Upconverters Using Heterohaloacetate Precursors
Dissanayake, K. Tauni; Amarasinghe, Dinesh K.; Suescun, Leopoldo; Rabuffetti, Federico A.; Chemistry of Materials 31 (2019) 6262–; doi:10.1021/acs.chemmater.9b02384

data_4003000
_publ_section_title
;
 Accessing Mixed-Halide Upconverters Using Heterohaloacetate Precursors
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6262
_journal_paper_doi               10.1021/acs.chemmater.9b02384
_journal_volume                  31
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_sum            'C20 H14 Ba5 Cl10 F20 O27'
_chemical_formula_weight         2107.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7390(13)
_cell_length_b                   19.3401(19)
_cell_length_c                   21.343(2)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.533
_cell_measurement_theta_min      2.526
_cell_volume                     5671.1(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 Apex'
_diffrn_measurement_method       '\w and \j scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50633
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.490
_diffrn_reflns_theta_min         1.421
_diffrn_source                   'Mo sealed source'
_exptl_absorpt_coefficient_mu    4.033
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.468
_exptl_crystal_description       block
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.576
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.174
_refine_ls_abs_structure_details
;
 Flack x determined using 5356 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         50633
_refine_ls_number_restraints     322
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0488P)^2^+15.5160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1183
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                40808
_reflns_number_total             50633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b02384_si_002.cif
_cod_data_source_block           DB_05_54_2d075_0m_5_final
_cod_original_cell_volume        5671.2(10)
_cod_database_code               4003000
_shelx_estimated_absorpt_t_min   0.248
_shelx_estimated_absorpt_t_max   0.432
_shelx_res_checksum              91489
_shelx_hkl_checksum              90715