A New Hydrated Cesium Heptaborate Cs2[B7O9(OH)5]: Synthesis and Crystal Structure
Liu, Zhi-Hong; Li, Lian-Qing; Crystal Growth & Design 6 (2006) 1247–; doi:10.1021/cg0503200

data_4508617
_publ_contact_author
;
Liu zhihong, School of Chemistry and Materials Science,
Shaanxi Normal University, Xi'an, 710062, China
;
_publ_section_title
;
 A New Hydrated Cesium Heptaborate Cs2[B7O9(OH)5]:&#x2009; Synthesis and
 Crystal Structure
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1247
_journal_paper_doi               10.1021/cg0503200
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'B7 Cs2 H5 O14'
_chemical_formula_weight         570.53
_chemical_name_systematic        'dicesium heptaborate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.52(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.365(2)
_cell_length_b                   12.033(3)
_cell_length_c                   14.164(4)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.03
_cell_measurement_theta_min      6.77
_cell_volume                     1386.2(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3004
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        3.57
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.328
_exptl_absorpt_correction_T_max  0.250
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.00178(18)
_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   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2577
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                2115
_reflns_number_total             2577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0503200sup1.cif
_cod_data_source_block           y1971
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1386.13(61)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'H5 B7 Cs2 O14 '
_cod_database_code               4508617