Crystal structure of dicaesium diaquatricobalt(II) (phosphate-borate-hydrogenphosphate), Cs2Co3(H2O)2[B4P6O24(OH)2]
Prashanth W. Menezes; Stefan Hoffmann; Yurii Prots; Rüdiger Kniep; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 1–; doi:10.1524/ncrs.2009.224.14.1

data_8103001
_publ_section_title
;
 Crystal structure of dicaesium diaquatricobalt(II)
 (phosphate-borate-hydrogenphosphate), Cs2Co3(H2O)2[B4P6O24(OH)2]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1
_journal_paper_doi               10.1524/ncrs.2009.224.14.1
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'B4 Co3 Cs2 H6 O28 P6'
_chemical_formula_weight         1125.72
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2008-09-01T17:08:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5526(4)
_cell_length_b                   12.3190(4)
_cell_length_c                   20.1123(8)
_cell_measurement_reflns_used    11117
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.8228
_cell_measurement_theta_min      2.0251
_cell_volume                     2366.78(16)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'DIAMOND VERSION 3.1 E (2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
;
        scan:
        Number of images: 400
                   Slice: -120.0000 - 120.0000
             Image width: 0.6000
                Exp time: 24.0000
           Rotation axis: Phi
                   Omega: 0.0000
                     Chi: 0.0000
                     Phi: 0.0000
                     XTD: 41.7400
                  2theta: -25.0000
        scan:
        Number of images: 95
                   Slice: -38.0000 - 19.0000
             Image width: 0.6000
                Exp time: 24.0000
           Rotation axis: Omega
                   Omega: 0.0000
                     Chi: -90.0000
                     Phi: -5.0000
                     XTD: 41.7400
                  2theta: -25.0000
;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       '\f, \w'
_diffrn_radiation_detector       'Mercury CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19726
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.03
_diffrn_source_current           32
_diffrn_source_power             1.6
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.643
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.4803
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    3.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.739
_refine_diff_density_min         -1.359
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3446
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+6.6976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                3289
_reflns_number_total             3446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409968.cff
_cod_data_source_block           pm_1180a_voll
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'H6 B4 Co3 Cs2 O28 P6'
_cod_database_code               8103001