Two New Crystals in LimCsnBm+nO2(m+n) (m + n = 5, 7; m > n) Series: Noncentrosymmetric Li5Cs2B7O14 and Centrosymmetric Li4CsB5O10.
Li, Lin; Han, Shujuan; Lei, Binghua; Dong, Xiaoyu; Wu, Hongping; Zhou, Zhongxiang; Yang, Zhihua; Pan, Shilie; Inorganic chemistry 54 (2015) 7381–7387; doi:10.1021/acs.inorgchem.5b00926

data_4344009
_publ_section_title
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 Two New Crystals in LimCsnBm+nO2(m+n) (m + n = 5, 7; m &gt; n) Series:
 Noncentrosymmetric Li5Cs2B7O14 and Centrosymmetric Li4CsB5O10.
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_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7381
_journal_page_last               7387
_journal_paper_doi               10.1021/acs.inorgchem.5b00926
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'B5 Cs Li4 O10'
_chemical_formula_weight         374.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.271(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.894(5)
_cell_length_b                   9.369(6)
_cell_length_c                   16.004(11)
_cell_measurement_reflns_used    1253
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.64
_cell_measurement_theta_min      2.53
_cell_volume                     1022.9(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6119
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    3.655
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6203
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.102
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0360P)^2^+1.7826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                1744
_reflns_number_total             2333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00926_si_003.cif
_cod_data_source_block           4
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4344008--4344009.cif.
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4344009