A new quaternary rare earth borate, CsLi~2~Gd~4~(BO~3~)~5~
Xia, Ming-Jun; Li, R. K.; Acta Crystallographica Section E 63 (2007) i173–i173; doi:10.1107/S1600536807036586

data_2214637
_publ_section_title
;
 A new quaternary rare earth borate, CsLi~2~Gd~4~(BO~3~)~5~
;
_journal_coeditor_code           FI2036
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i173
_journal_page_last               i173
_journal_paper_doi               10.1107/S1600536807036586
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Cs Li2 Gd4 (B O3)5'
_chemical_formula_moiety         'B5 Gd4 O15 , Cs , 2Li'
_chemical_formula_sum            'B5 Cs Gd4 Li2 O15'
_chemical_formula_weight         1069.84
_chemical_name_common
'caesium dilithium tetragadolinium pentaborate'
_chemical_name_systematic
;
caesium dilithium tetragadolinium pentaborate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.250(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.644(2)
_cell_length_b                   6.4661(15)
_cell_length_c                   20.093(4)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      6.5
_cell_volume                     1334.2(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'publCIF (Version 1.0c; Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7381
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.396
_exptl_absorpt_correction_T_max  0.1670
_exptl_absorpt_correction_T_min  0.0418
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.052
_refine_diff_density_min         -2.807
_refine_ls_extinction_coef       0.0133(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0690P)^2^+1.5286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                2829
_reflns_number_total             3068
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2036.cif
_cod_data_source_block           I
_cod_original_cell_volume        1334.3(5)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2214637
_cod_database_fobs_code          2214637