#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:41:24 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178438 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/59/4025916.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4025916
loop_
_publ_author_name
'I.I. Zviedre'
'S.V. Belyakov'
_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       'φ and ω 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/[σ²(Fo²)+(0.0671P)²+4.7606P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.56589(4) 0.28031(2) 0.60075(3) 0.03057(14) Uani 1 d . . .
O3 O 0.4600(3) 0.16912(14) 0.4777(2) 0.0279(6) Uani 1 d . . .
O2 O 0.4677(3) 0.19231(15) 0.2799(2) 0.0310(6) Uani 1 d . . .
O4 O 0.4002(3) 0.07901(14) 0.3353(2) 0.0308(6) Uani 1 d . . .
O14 O 0.5213(3) 0.18553(15) 0.7374(3) 0.0384(7) Uani 1 d . . .
C10 C 0.1913(4) 0.1990(2) 0.4171(4) 0.0310(9) Uani 1 d . . .
O1 O 0.6189(3) 0.11771(16) 0.4083(2) 0.0332(7) Uani 1 d . . .
O13 O 0.5260(3) 0.08624(17) 0.8353(3) 0.0431(8) Uani 1 d . . .
C1 C 0.6689(4) 0.1455(2) 0.3355(4) 0.0310(9) Uani 1 d . . .
O11 O 0.1912(3) 0.18506(18) 0.3183(2) 0.0401(7) Uani 1 d . . .
O7 O 0.6719(4) 0.28485(19) 0.4440(3) 0.0523(9) Uani 1 d . . .
O10 O 0.5552(3) 0.03795(16) 0.1722(3) 0.0408(7) Uani 1 d . . .
H10 H 0.5292 -0.0105 0.1735 0.049 Uiso 1 d R . .
O9 O 0.3728(3) 0.06961(17) 0.0372(3) 0.0430(8) Uani 1 d . . .
O6 O 0.2608(3) 0.02197(17) 0.3951(3) 0.0445(8) Uani 1 d . . .
O12 O 0.1220(4) 0.2483(2) 0.4374(3) 0.0535(10) Uani 1 d . . .
H12 H 0.0665 0.2761 0.3732 0.064 Uiso 1 d R . .
O5 O 0.7776(3) 0.1388(2) 0.3450(3) 0.0469(8) Uani 1 d . . .
C3 C 0.3379(4) 0.0684(2) 0.4077(3) 0.0287(8) Uani 1 d . . .
C12 C 0.5033(4) 0.1200(2) 0.7402(4) 0.0301(9) Uani 1 d . . .
O8 O 0.7527(4) 0.3550(2) 0.3419(3) 0.0576(10) Uani 1 d . . .
H8 H 0.7988 0.3819 0.4119 0.069 Uiso 1 d R . .
C8 C 0.6833(4) 0.3020(2) 0.3517(4) 0.0352(10) Uani 1 d . . .
C6 C 0.4781(4) 0.0841(2) 0.1045(3) 0.0314(9) Uani 1 d . . .
C9 C 0.2712(4) 0.1602(2) 0.5269(3) 0.0305(9) Uani 1 d . . .
H9A H 0.3046 0.1935 0.5910 0.037 Uiso 1 d R . .
H9B H 0.2200 0.1260 0.5477 0.037 Uiso 1 d R . .
C4 C 0.3805(4) 0.1211(2) 0.5113(3) 0.0269(8) Uani 1 d . . .
C7 C 0.6225(5) 0.2648(2) 0.2340(4) 0.0370(10) Uani 1 d . . .
H7A H 0.5528 0.2920 0.1831 0.044 Uiso 1 d R . .
H7B H 0.6829 0.2587 0.1958 0.044 Uiso 1 d R . .
C11 C 0.4551(4) 0.0789(2) 0.6243(3) 0.0330(9) Uani 1 d . . .
H11A H 0.5237 0.0575 0.6079 0.040 Uiso 1 d R . .
H11B H 0.3991 0.0425 0.6311 0.040 Uiso 1 d R . .
C5 C 0.5333(5) 0.1576(2) 0.1150(3) 0.0336(9) Uani 1 d . . .
H5A H 0.6069 0.1565 0.0939 0.040 Uiso 1 d R . .
H5B H 0.4723 0.1889 0.0618 0.040 Uiso 1 d R . .
C2 C 0.5717(4) 0.1904(2) 0.2406(3) 0.0288(8) Uani 1 d . . .
B1 B 0.4848(5) 0.1417(2) 0.3752(4) 0.0283(9) Uani 1 d . . .
O2W O 0.3934(4) 0.3297(2) 0.6723(3) 0.0585(10) Uani 1 d . . .
H2W1 H 0.3715 0.3342 0.7420 0.076 Uiso 1 d R . .
H2W2 H 0.3487 0.3610 0.6217 0.076 Uiso 1 d R . .
O4W O 0.7771(3) 0.21120(18) 0.6833(3) 0.0470(8) Uani 1 d . . .
H4W1 H 0.8047 0.1754 0.6445 0.061 Uiso 1 d R . .
H4W2 H 0.8517 0.2427 0.7148 0.061 Uiso 1 d R . .
O1W O 0.6356(4) 0.4124(2) 0.6068(3) 0.0580(10) Uani 1 d . . .
H1W1 H 0.5858 0.4501 0.6193 0.075 Uiso 1 d R . .
H1W2 H 0.7154 0.4242 0.6572 0.075 Uiso 1 d R . .
O3W O 0.3961(4) 0.3425(2) 0.4224(3) 0.0667(12) Uani 1 d . . .
H3W1 H 0.3430 0.3287 0.3457 0.087 Uiso 1 d R . .
H3W2 H 0.3438 0.3722 0.4609 0.087 Uiso 1 d R . .
O7W O 0.8894(5) 0.0983(3) 0.6038(5) 0.0949(16) Uani 1 d . . .
H7W1 H 0.8484 0.1132 0.5177 0.123 Uiso 1 d R . .
H7W2 H 0.8476 0.0544 0.6118 0.123 Uiso 1 d R . .
O5W O 0.7800(6) 0.0606(3) 0.0209(5) 0.107(2) Uani 1 d . . .
H5W1 H 0.6851 0.0624 -0.0354 0.140 Uiso 1 d R . .
H5W2 H 0.7792 0.0392 0.0886 0.140 Uiso 1 d R . .
O6W O 1.0177(6) 0.0264(3) 0.8505(6) 0.115(2) Uani 1 d . . .
H6W1 H 0.9879 0.0343 0.7690 0.149 Uiso 1 d R . .
H6W2 H 0.9766 0.0623 0.8781 0.149 Uiso 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Sr1 O11 119.73(11) . 4_666 ?
O7 Sr1 O2W 147.36(12) . . ?
O11 Sr1 O2W 77.71(12) 4_666 . ?
O7 Sr1 O14 137.18(11) . . ?
O11 Sr1 O14 72.34(9) 4_666 . ?
O2W Sr1 O14 72.18(11) . . ?
O7 Sr1 O3 81.72(10) . . ?
O11 Sr1 O3 139.34(9) 4_666 . ?
O2W Sr1 O3 102.88(11) . . ?
O14 Sr1 O3 69.44(9) . . ?
O7 Sr1 O3W 77.89(14) . . ?
O11 Sr1 O3W 134.72(12) 4_666 . ?
O2W Sr1 O3W 71.22(13) . . ?
O14 Sr1 O3W 125.02(13) . . ?
O3 Sr1 O3W 80.48(11) . . ?
O7 Sr1 O1W 76.74(12) . . ?
O11 Sr1 O1W 71.07(11) 4_666 . ?
O2W Sr1 O1W 84.74(13) . . ?
O14 Sr1 O1W 140.01(11) . . ?
O3 Sr1 O1W 149.41(10) . . ?
O3W Sr1 O1W 73.99(13) . . ?
O7 Sr1 O4W 71.50(12) . . ?
O11 Sr1 O4W 68.61(11) 4_666 . ?
O2W Sr1 O4W 139.88(11) . . ?
O14 Sr1 O4W 77.22(11) . . ?
O3 Sr1 O4W 89.68(10) . . ?
O3W Sr1 O4W 148.90(13) . . ?
O1W Sr1 O4W 103.54(12) . . ?
C4 O3 B1 110.3(3) . . ?
C4 O3 Sr1 124.0(2) . . ?
B1 O3 Sr1 125.2(2) . . ?
C2 O2 B1 110.5(3) . . ?
C3 O4 B1 110.3(3) . . ?
C12 O14 Sr1 140.0(3) . . ?
O11 C10 O12 123.3(4) . . ?
O11 C10 C9 122.8(4) . . ?
O12 C10 C9 113.9(3) . . ?
C1 O1 B1 110.3(3) . . ?
O5 C1 O1 124.8(4) . . ?
O5 C1 C2 125.1(4) . . ?
O1 C1 C2 110.1(3) . . ?
C10 O11 Sr1 137.9(3) . 4_565 ?
C8 O7 Sr1 156.0(4) . . ?
C6 O10 H10 120.1 . . ?
C10 O12 H12 120.8 . . ?
O6 C3 O4 124.4(4) . . ?
O6 C3 C4 125.3(4) . . ?
O4 C3 C4 110.3(3) . . ?
O13 C12 O14 122.9(4) . . ?
O13 C12 C11 117.9(4) . . ?
O14 C12 C11 119.2(4) . . ?
C8 O8 H8 119.1 . . ?
O7 C8 O8 123.7(4) . . ?
O7 C8 C7 125.0(4) . . ?
O8 C8 C7 111.3(4) . . ?
O9 C6 O10 123.8(4) . . ?
O9 C6 C5 123.1(4) . . ?
O10 C6 C5 113.1(4) . . ?
C10 C9 C4 113.5(3) . . ?
C10 C9 H9A 109.3 . . ?
C4 C9 H9A 107.8 . . ?
C10 C9 H9B 108.6 . . ?
C4 C9 H9B 108.1 . . ?
H9A C9 H9B 109.6 . . ?
O3 C4 C9 111.0(3) . . ?
O3 C4 C3 103.3(3) . . ?
C9 C4 C3 112.1(3) . . ?
O3 C4 C11 111.4(3) . . ?
C9 C4 C11 111.4(3) . . ?
C3 C4 C11 107.3(3) . . ?
C8 C7 C2 115.8(3) . . ?
C8 C7 H7A 110.5 . . ?
C2 C7 H7A 106.1 . . ?
C8 C7 H7B 109.4 . . ?
C2 C7 H7B 105.3 . . ?
H7A C7 H7B 109.5 . . ?
C12 C11 C4 116.8(3) . . ?
C12 C11 H11A 110.2 . . ?
C4 C11 H11A 105.8 . . ?
C12 C11 H11B 108.8 . . ?
C4 C11 H11B 105.4 . . ?
H11A C11 H11B 109.5 . . ?
C6 C5 C2 114.5(3) . . ?
C6 C5 H5A 109.7 . . ?
C2 C5 H5A 107.1 . . ?
C6 C5 H5B 109.0 . . ?
C2 C5 H5B 107.0 . . ?
H5A C5 H5B 109.5 . . ?
O2 C2 C7 111.7(3) . . ?
O2 C2 C1 103.7(3) . . ?
C7 C2 C1 110.9(3) . . ?
O2 C2 C5 110.6(3) . . ?
C7 C2 C5 107.3(3) . . ?
C1 C2 C5 112.7(3) . . ?
O2 B1 O3 115.0(3) . . ?
O2 B1 O4 112.1(3) . . ?
O3 B1 O4 104.8(3) . . ?
O2 B1 O1 104.1(3) . . ?
O3 B1 O1 111.7(3) . . ?
O4 B1 O1 109.2(3) . . ?
Sr1 O2W H2W1 142.0 . . ?
H2W1 O2W H2W2 104.1 . . ?
Sr1 O4W H4W1 126.9 . . ?
Sr1 O4W H4W2 113.1 . . ?
Sr1 O1W H1W1 121.4 . . ?
Sr1 O1W H1W2 117.8 . . ?
H1W1 O1W H1W2 102.9 . . ?
Sr1 O3W H3W1 135.6 . . ?
Sr1 O3W H3W2 104.8 . . ?
H3W1 O3W H3W2 108.1 . . ?
H7W1 O7W H7W2 105.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 O7 2.571(3) . ?
Sr1 O11 2.574(3) 4_666 ?
Sr1 O2W 2.582(4) . ?
Sr1 O14 2.591(3) . ?
Sr1 O3 2.597(3) . ?
Sr1 O3W 2.598(4) . ?
Sr1 O1W 2.603(4) . ?
Sr1 O4W 2.604(4) . ?
O3 C4 1.436(5) . ?
O3 B1 1.449(5) . ?
O2 C2 1.423(5) . ?
O2 B1 1.447(5) . ?
O4 C3 1.318(5) . ?
O4 B1 1.491(5) . ?
O14 C12 1.252(5) . ?
C10 O11 1.212(5) . ?
C10 O12 1.297(5) . ?
C10 C9 1.498(6) . ?
O1 C1 1.309(5) . ?
O1 B1 1.506(6) . ?
O13 C12 1.249(5) . ?
C1 O5 1.211(5) . ?
C1 C2 1.530(6) . ?
O11 Sr1 2.574(3) 4_565 ?
O7 C8 1.202(5) . ?
O10 C6 1.296(5) . ?
O10 H10 0.9600 . ?
O9 C6 1.217(5) . ?
O6 C3 1.210(5) . ?
O12 H12 0.9601 . ?
C3 C4 1.528(5) . ?
C12 C11 1.513(6) . ?
O8 C8 1.305(5) . ?
O8 H8 0.9601 . ?
C8 C7 1.506(6) . ?
C6 C5 1.506(6) . ?
C9 C4 1.515(6) . ?
C9 H9A 0.9592 . ?
C9 H9B 0.9594 . ?
C4 C11 1.539(5) . ?
C7 C2 1.527(6) . ?
C7 H7A 0.9601 . ?
C7 H7B 0.9598 . ?
C11 H11A 0.9602 . ?
C11 H11B 0.9594 . ?
C5 C2 1.539(5) . ?
C5 H5A 0.9590 . ?
C5 H5B 0.9605 . ?
O2W H2W1 0.9569 . ?
O4W H4W1 0.9341 . ?
O1W H1W1 0.9517 . ?
O1W H1W2 0.9233 . ?
O3W H3W1 0.9395 . ?
O3W H3W2 1.0382 . ?
O7W H7W1 1.0098 . ?
O7W H7W2 0.9752 . ?
O6W H6W1 0.9251 . ?
O6W H6W2 0.9454 . ?
