A Restudy of the Crystal Structure of Tetraaquastrontium Dicitratoborate Trihydrate
I.I. Zviedre; S.V. Belyakov; Russian Journal of Inorganic Chemistry 56 (2011) 375–382; doi:10.1134/S0036023611030284

data_4025916
_publ_section_title
;
 A Restudy of the Crystal Structure of Tetraaquastrontium Dicitratoborate
 Trihydrate
;
_journal_issue                   3
_journal_name_full               'Russian Journal of Inorganic Chemistry'
_journal_page_first              375
_journal_page_last               382
_journal_paper_doi               10.1134/S0036023611030284
_journal_volume                  56
_journal_year                    2011
_chemical_formula_moiety         'C12 H19 B O18 Sr, 3(H2 O)'
_chemical_formula_sum            'C12 H25 B O21 Sr'
_chemical_formula_weight         603.75
_chemical_name_systematic
; 
 ? 
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.787(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4051(3)
_cell_length_b                   18.8143(6)
_cell_length_c                   11.9865(4)
_cell_measurement_reflns_used    1378
_cell_measurement_temperature    268(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      0.9
_cell_volume                     2404.63(13)
_computing_structure_refinement  'maXus (Mackay, et al., 1999)'
_computing_structure_solution    'SIR-97 (Altomare, et al., 1999)'
_diffrn_ambient_temperature      268(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8438
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'Colourless '
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+4.7606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1474
_reflns_d_resolution_high        0.7700
_reflns_number_gt                4124
_reflns_number_total             5343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            full.cif
_cod_data_source_block           srdcb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+4.7606P] 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^)+(0.0671P)^2^+4.7606P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2404.60(13)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4025916
_cod_database_fobs_code          4025916