#------------------------------------------------------------------------------
#$Date: 2018-01-13 07:46:44 +0200 (Sat, 13 Jan 2018) $
#$Revision: 205157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/08/2020884.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020884
loop_
_publ_author_name
'Allan, Pamela'
'Arlin, Jean-Baptiste'
'Kennedy, Alan R.'
'Walls, Aiden'
_publ_section_title
;
 Mixed Ca/Sr salt forms of salicylic acid: tuning structure and aqueous
 solubility
;
_journal_coeditor_code           EG3233
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617018265
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ca0.96 Sr0.04 (C7 H5 O3)2 (H2 O)2]'
_chemical_formula_moiety         'C14 H14 Ca0.96 O8 Sr0.04'
_chemical_formula_sum            'C14 H14 Ca0.96 O8 Sr0.04'
_chemical_formula_weight         352.27
_chemical_name_systematic
catena-Poly[[diaquacalcium(II)/strontium(II)]-bis(μ₂-2-hydroxybenzoato)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.778(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4335(7)
_cell_length_b                   11.4974(4)
_cell_length_c                   7.6301(3)
_cell_measurement_reflns_used    11617
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.4572
_cell_measurement_theta_min      3.4003
_cell_volume                     1440.96(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare et al.,  1994)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16338
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.407
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       prism
_exptl_crystal_F_000             731
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0272P)²+0.9927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                1582
_reflns_number_total             1640
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            eg3233sup1.cif
_cod_data_source_block           CaSr9010
_cod_database_code               2020884
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Sr Sr1 0.5000 0.44977(2) -0.2500 0.01035(10) Uani d 0.041(2)
Ca Ca1 0.5000 0.44977(2) -0.2500 0.01035(10) Uani d 0.959(2)
O O1 0.25621(5) 0.25393(7) 0.26840(10) 0.01890(18) Uani d 1
O O2 0.37837(4) 0.40042(6) 0.26872(9) 0.01685(18) Uani d 1
O O3 0.45479(4) 0.39796(6) 0.03611(10) 0.01647(17) Uani d 1
O O1W 0.39881(5) 0.32319(7) -0.37328(11) 0.02102(19) Uani d 1
C C1 0.30173(6) 0.18873(9) 0.15848(13) 0.0145(2) Uani d 1
C C2 0.27303(7) 0.07831(9) 0.11382(14) 0.0187(2) Uani d 1
H H2 0.2222 0.0520 0.1548 0.022 Uiso calc 1
C C3 0.31912(7) 0.00729(9) 0.00925(15) 0.0216(2) Uani d 1
H H3 0.3002 -0.0687 -0.0189 0.026 Uiso calc 1
C C4 0.39272(7) 0.04548(9) -0.05531(15) 0.0215(2) Uani d 1
H H4 0.4243 -0.0044 -0.1255 0.026 Uiso calc 1
C C5 0.41952(7) 0.15686(9) -0.01624(14) 0.0176(2) Uani d 1
H H5 0.4690 0.1840 -0.0627 0.021 Uiso calc 1
C C6 0.37455(6) 0.23004(8) 0.09104(13) 0.0136(2) Uani d 1
C C7 0.40399(6) 0.34951(8) 0.13303(13) 0.0129(2) Uani d 1
H H1O 0.2824(11) 0.3190(16) 0.286(2) 0.042(5) Uiso d 1
H H1W 0.3548(11) 0.2929(15) -0.334(2) 0.044(5) Uiso d 1
H H2W 0.3914(10) 0.3352(14) -0.483(2) 0.037(4) Uiso d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1W Sr1 O1W 2_654 . 104.66(4)
O1W Sr1 O3 2_654 2_654 88.60(3)
O1W Sr1 O3 . 2_654 73.82(3)
O1W Sr1 O3 2_654 . 73.82(3)
O1W Sr1 O3 . . 88.60(3)
O3 Sr1 O3 2_654 . 151.29(4)
O1W Sr1 O3 2_654 5_665 88.87(3)
O1W Sr1 O3 . 5_665 151.49(3)
O3 Sr1 O3 2_654 5_665 132.47(3)
O3 Sr1 O3 . 5_665 70.93(3)
O1W Sr1 O3 2_654 6_565 151.49(3)
O1W Sr1 O3 . 6_565 88.87(3)
O3 Sr1 O3 2_654 6_565 70.93(3)
O3 Sr1 O3 . 6_565 132.47(3)
O3 Sr1 O3 5_665 6_565 90.69(4)
O1W Sr1 O2 2_654 5_665 84.25(3)
O1W Sr1 O2 . 5_665 153.63(3)
O3 Sr1 O2 2_654 5_665 81.77(2)
O3 Sr1 O2 . 5_665 117.77(2)
O3 Sr1 O2 5_665 5_665 50.76(2)
O3 Sr1 O2 6_565 5_665 73.59(2)
O1W Sr1 O2 2_654 6_565 153.63(3)
O1W Sr1 O2 . 6_565 84.25(3)
O3 Sr1 O2 2_654 6_565 117.76(2)
O3 Sr1 O2 . 6_565 81.77(2)
O3 Sr1 O2 5_665 6_565 73.59(2)
O3 Sr1 O2 6_565 6_565 50.76(2)
O2 Sr1 O2 5_665 6_565 98.76(3)
O1W Sr1 C7 2_654 5_665 89.90(3)
O1W Sr1 C7 . 5_665 165.45(3)
O3 Sr1 C7 2_654 5_665 107.12(3)
O3 Sr1 C7 . 5_665 95.60(3)
O3 Sr1 C7 5_665 5_665 25.43(3)
O3 Sr1 C7 6_565 5_665 78.00(3)
O2 Sr1 C7 5_665 5_665 25.83(2)
O2 Sr1 C7 6_565 5_665 82.58(3)
O1W Sr1 C7 2_654 6_565 165.45(3)
O1W Sr1 C7 . 6_565 89.90(3)
O3 Sr1 C7 2_654 6_565 95.60(3)
O3 Sr1 C7 . 6_565 107.12(3)
O3 Sr1 C7 5_665 6_565 78.00(3)
O3 Sr1 C7 6_565 6_565 25.43(3)
O2 Sr1 C7 5_665 6_565 82.58(3)
O2 Sr1 C7 6_565 6_565 25.83(2)
C7 Sr1 C7 5_665 6_565 75.55(4)
O1W Sr1 Sr1 2_654 5_665 79.62(2)
O1W Sr1 Sr1 . 5_665 122.30(2)
O3 Sr1 Sr1 2_654 5_665 161.918(18)
O3 Sr1 Sr1 . 5_665 36.203(17)
O3 Sr1 Sr1 5_665 5_665 34.729(16)
O3 Sr1 Sr1 6_565 5_665 114.49(2)
O2 Sr1 Sr1 5_665 5_665 83.423(17)
O2 Sr1 Sr1 6_565 5_665 74.766(17)
C7 Sr1 Sr1 5_665 5_665 59.63(2)
C7 Sr1 Sr1 6_565 5_665 92.72(2)
O1W Sr1 Ca1 2_654 5_665 79.62(2)
O1W Sr1 Ca1 . 5_665 122.30(2)
O3 Sr1 Ca1 2_654 5_665 161.918(18)
O3 Sr1 Ca1 . 5_665 36.203(17)
O3 Sr1 Ca1 5_665 5_665 34.729(16)
O3 Sr1 Ca1 6_565 5_665 114.49(2)
O2 Sr1 Ca1 5_665 5_665 83.423(17)
O2 Sr1 Ca1 6_565 5_665 74.766(17)
C7 Sr1 Ca1 5_665 5_665 59.63(2)
C7 Sr1 Ca1 6_565 5_665 92.72(2)
Sr1 Sr1 Ca1 5_665 5_665 0.000(7)
O1W Sr1 H2W 2_654 . 112.7(3)
O1W Sr1 H2W . . 16.4(4)
O3 Sr1 H2W 2_654 . 61.1(4)
O3 Sr1 H2W . . 104.5(4)
O3 Sr1 H2W 5_665 . 156.3(3)
O3 Sr1 H2W 6_565 . 75.2(3)
O2 Sr1 H2W 5_665 . 137.5(4)
O2 Sr1 H2W 6_565 . 82.7(3)
C7 Sr1 H2W 5_665 . 153.0(4)
C7 Sr1 H2W 6_565 . 81.4(3)
Sr1 Sr1 H2W 5_665 . 136.3(4)
Ca1 Sr1 H2W 5_665 . 136.3(4)
C1 O1 H1O . . 106.9(12)
C7 O2 Ca1 . 5_665 89.20(6)
C7 O2 Sr1 . 5_665 89.20(6)
Ca1 O2 Sr1 5_665 5_665 0.0
C7 O3 Sr1 . . 150.54(7)
C7 O3 Ca1 . 5_665 96.64(6)
Sr1 O3 Ca1 . 5_665 109.1
C7 O3 Sr1 . 5_665 96.64(6)
Sr1 O3 Sr1 . 5_665 109.07(3)
Ca1 O3 Sr1 5_665 5_665 0.0
Sr1 O1W H1W . . 133.8(11)
Sr1 O1W H2W . . 111.4(11)
H1W O1W H2W . . 107.9(15)
O1 C1 C2 . . 117.57(9)
O1 C1 C6 . . 122.02(9)
C2 C1 C6 . . 120.40(10)
C3 C2 C1 . . 119.44(10)
C3 C2 H2 . . 120.3
C1 C2 H2 . . 120.3
C2 C3 C4 . . 121.03(10)
C2 C3 H3 . . 119.5
C4 C3 H3 . . 119.5
C5 C4 C3 . . 119.35(10)
C5 C4 H4 . . 120.3
C3 C4 H4 . . 120.3
C4 C5 C6 . . 120.78(10)
C4 C5 H5 . . 119.6
C6 C5 H5 . . 119.6
C1 C6 C5 . . 118.91(9)
C1 C6 C7 . . 120.66(9)
C5 C6 C7 . . 120.43(9)
O3 C7 O2 . . 121.02(9)
O3 C7 C6 . . 119.87(9)
O2 C7 C6 . . 119.10(9)
O3 C7 Ca1 . 5_665 57.93(5)
O2 C7 Ca1 . 5_665 64.97(5)
C6 C7 Ca1 . 5_665 164.70(7)
O3 C7 Sr1 . 5_665 57.93(5)
O2 C7 Sr1 . 5_665 64.97(5)
C6 C7 Sr1 . 5_665 164.70(7)
Ca1 C7 Sr1 5_665 5_665 0.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sr1 O1W 2_654 2.3814(8)
Sr1 O1W . 2.3814(8)
Sr1 O3 2_654 2.4027(7)
Sr1 O3 . 2.4027(7)
Sr1 O3 5_665 2.4910(7)
Sr1 O3 6_565 2.4910(7)
Sr1 O2 5_665 2.6458(7)
Sr1 O2 6_565 2.6458(7)
Sr1 C7 5_665 2.9198(10)
Sr1 C7 6_565 2.9198(10)
Sr1 Sr1 5_665 3.9861(2)
Sr1 Ca1 5_665 3.9861(2)
Sr1 H2W . 2.807(17)
O1 C1 . 1.3652(12)
O1 H1O . 0.872(18)
O2 C7 . 1.2724(12)
O2 Ca1 5_665 2.6458(7)
O2 Sr1 5_665 2.6458(7)
O3 C7 . 1.2620(12)
O3 Ca1 5_665 2.4910(7)
O3 Sr1 5_665 2.4910(7)
O1W H1W . 0.864(19)
O1W H2W . 0.853(18)
C1 C2 . 1.3929(14)
C1 C6 . 1.4002(14)
C2 C3 . 1.3838(16)
C2 H2 . 0.9500
C3 C4 . 1.3911(17)
C3 H3 . 0.9500
C4 C5 . 1.3836(15)
C4 H4 . 0.9500
C5 C6 . 1.4007(14)
C5 H5 . 0.9500
C6 C7 . 1.4878(13)
C7 Ca1 5_665 2.9197(10)
C7 Sr1 5_665 2.9197(10)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1O O2 . 0.872(18) 1.842(19) 2.6204(10) 147.6(16)
O1W H1W O1 7 0.864(19) 1.981(19) 2.8361(11) 169.8(16)
O1W H2W O2 1_554 0.853(18) 2.043(18) 2.8820(11) 167.6(15)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 C1 C2 C3 . . -177.05(9)
C6 C1 C2 C3 . . 3.26(15)
C1 C2 C3 C4 . . -1.53(16)
C2 C3 C4 C5 . . -0.95(17)
C3 C4 C5 C6 . . 1.72(17)
O1 C1 C6 C5 . . 177.84(9)
C2 C1 C6 C5 . . -2.49(15)
O1 C1 C6 C7 . . -1.91(14)
C2 C1 C6 C7 . . 177.76(9)
C4 C5 C6 C1 . . -0.02(15)
C4 C5 C6 C7 . . 179.73(10)
Sr1 O3 C7 O2 . . -134.61(11)
Ca1 O3 C7 O2 5_665 . 16.41(10)
Sr1 O3 C7 O2 5_665 . 16.41(10)
Sr1 O3 C7 C6 . . 46.66(18)
Ca1 O3 C7 C6 5_665 . -162.32(7)
Sr1 O3 C7 C6 5_665 . -162.32(7)
Sr1 O3 C7 Ca1 . 5_665 -151.02(14)
Sr1 O3 C7 Ca1 5_665 5_665 0.0
Sr1 O3 C7 Sr1 . 5_665 -151.02(14)
Ca1 O3 C7 Sr1 5_665 5_665 0.0
Ca1 O2 C7 O3 5_665 . -15.32(9)
Sr1 O2 C7 O3 5_665 . -15.32(9)
Ca1 O2 C7 C6 5_665 . 163.42(8)
Sr1 O2 C7 C6 5_665 . 163.42(8)
Sr1 O2 C7 Ca1 5_665 5_665 0.0
Ca1 O2 C7 Sr1 5_665 5_665 0.0
C1 C6 C7 O3 . . -159.70(9)
C5 C6 C7 O3 . . 20.55(14)
C1 C6 C7 O2 . . 21.55(14)
C5 C6 C7 O2 . . -158.20(10)
C1 C6 C7 Ca1 . 5_665 123.1(2)
C5 C6 C7 Ca1 . 5_665 -56.7(3)
C1 C6 C7 Sr1 . 5_665 123.1(2)
C5 C6 C7 Sr1 . 5_665 -56.7(3)

_cod_database_fobs_code 2020884
