Potassium Strontium Tetraborate Decahydrate and Ammonium Calcium Tetraborate Octahydrate
Xavier Solans; Joaquim Solans; M. Victoria Domènech; Acta Crystallographica Section C 53 (1997) 994–997; doi:10.1107/S0108270196007032

data_2006400
_publ_section_title
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 Potassium Strontium Tetraborate Decahydrate and Ammonium Calcium
 Tetraborate Octahydrate
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              994
_journal_page_last               997
_journal_paper_doi               10.1107/S0108270196007032
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'K2 Sr [H4 B4 O9 ]2 , 10H2 O'
_chemical_formula_structural     'K2 Sr [H4 B4 O9 ]2 , 10H2 O'
_chemical_formula_sum            'B8 H28 K2 O28 Sr'
_chemical_formula_weight         728.52
_chemical_name_systematic
;
 Potassium strontium tetraborate decahydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.746(2)
_cell_length_b                   12.974(2)
_cell_length_c                   11.582(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     2516.3(7)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2202
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.588
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.648
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.0008(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.994
_refine_ls_goodness_of_fit_obs   0.993
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         2202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_restrained_S_obs      0.993
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_obs          .033
_refine_ls_shift/esd_max         0.288
_refine_ls_shift/esd_mean        0.065
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0495P)^2^ + 1.2961P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.076
_refine_ls_wR_factor_obs         .076
_reflns_number_observed          1880
_reflns_number_total             2202
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1150.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo^2^) +
(0.0495P)^2^ + 1.2961P] where P = (Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(Fo^2^) + (0.0495P)^2^ +
1.2961P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2006400