#------------------------------------------------------------------------------
#$Date: 2018-01-13 07:46:44 +0200 (Sat, 13 Jan 2018) $
#$Revision: 205157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/08/2020887.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_2020887
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          '[Ca0.69 Sr0.31 (C7 H5 O3)2 (H2 O)2]'
_chemical_formula_moiety         'C14 H14 Ca0.69 O8 Sr0.31'
_chemical_formula_sum            'C14 H14 Ca0.69 O8 Sr0.31'
_chemical_formula_weight         364.90
_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                 91.588(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5626(13)
_cell_length_b                   11.4921(10)
_cell_length_c                   7.7041(7)
_cell_measurement_reflns_used    5800
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9308
_cell_measurement_theta_min      3.3806
_cell_volume                     1465.8(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.989
_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  0.0347
_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       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9041
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.387
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       'cut prism'
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0238
_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)+(0.0227P)²+0.9652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                1576
_reflns_number_total             1656
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            eg3233sup1.cif
_cod_data_source_block           CaSr6040
_cod_database_code               2020887
_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 0.44698(2) -0.2500 0.01216(10) Uani d 0.306(3)
Ca Ca1 0.5000 0.44698(2) -0.2500 0.01216(10) Uani d 0.694(3)
O O1 0.25637(6) 0.25381(9) 0.26752(13) 0.0210(2) Uani d 1
O O2 0.37777(6) 0.39961(8) 0.26740(13) 0.0196(2) Uani d 1
O O3 0.45477(6) 0.39600(8) 0.03791(13) 0.0201(2) Uani d 1
O O1W 0.39752(7) 0.32033(10) -0.37681(16) 0.0260(3) Uani d 1
C C1 0.30144(8) 0.18819(12) 0.15846(17) 0.0160(3) Uani d 1
C C2 0.27255(9) 0.07810(12) 0.11375(19) 0.0201(3) Uani d 1
H H2 0.2220 0.0521 0.1544 0.024 Uiso calc 1
C C3 0.31787(10) 0.00708(13) 0.00995(19) 0.0238(3) Uani d 1
H H3 0.2988 -0.0687 -0.0182 0.029 Uiso calc 1
C C4 0.39121(9) 0.04474(13) -0.0543(2) 0.0237(3) Uani d 1
H H4 0.4222 -0.0052 -0.1246 0.028 Uiso calc 1
C C5 0.41838(9) 0.15549(12) -0.01466(19) 0.0196(3) Uani d 1
H H5 0.4678 0.1821 -0.0603 0.023 Uiso calc 1
C C6 0.37401(8) 0.22901(12) 0.09187(17) 0.0152(3) Uani d 1
C C7 0.40357(8) 0.34819(11) 0.13391(18) 0.0152(3) Uani d 1
H H1O 0.2827(13) 0.3191(19) 0.284(3) 0.049(6) Uiso d 1
H H1W 0.3521(15) 0.290(2) -0.337(3) 0.062(7) Uiso d 1
H H2W 0.3920(12) 0.3345(18) -0.490(3) 0.046(6) 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 . 106.09(6)
O1W Sr1 O3 2_654 . 73.59(4)
O1W Sr1 O3 . . 89.60(4)
O1W Sr1 O3 2_654 2_654 89.60(4)
O1W Sr1 O3 . 2_654 73.59(4)
O3 Sr1 O3 . 2_654 152.13(5)
O1W Sr1 O3 2_654 5_665 88.65(4)
O1W Sr1 O3 . 5_665 151.62(4)
O3 Sr1 O3 . 5_665 71.12(4)
O3 Sr1 O3 2_654 5_665 131.81(3)
O1W Sr1 O3 2_654 6_565 151.62(4)
O1W Sr1 O3 . 6_565 88.65(4)
O3 Sr1 O3 . 6_565 131.81(3)
O3 Sr1 O3 2_654 6_565 71.12(4)
O3 Sr1 O3 5_665 6_565 89.17(5)
O1W Sr1 O2 2_654 5_665 83.91(3)
O1W Sr1 O2 . 5_665 153.36(4)
O3 Sr1 O2 . 5_665 117.03(3)
O3 Sr1 O2 2_654 5_665 82.02(3)
O3 Sr1 O2 5_665 5_665 49.91(3)
O3 Sr1 O2 6_565 5_665 73.18(3)
O1W Sr1 O2 2_654 6_565 153.36(4)
O1W Sr1 O2 . 6_565 83.92(3)
O3 Sr1 O2 . 6_565 82.02(3)
O3 Sr1 O2 2_654 6_565 117.03(3)
O3 Sr1 O2 5_665 6_565 73.18(3)
O3 Sr1 O2 6_565 6_565 49.91(3)
O2 Sr1 O2 5_665 6_565 98.12(4)
O1W Sr1 C7 2_654 5_665 89.42(4)
O1W Sr1 C7 . 5_665 164.48(4)
O3 Sr1 C7 . 5_665 95.33(3)
O3 Sr1 C7 2_654 5_665 106.80(4)
O3 Sr1 C7 5_665 5_665 25.04(3)
O3 Sr1 C7 6_565 5_665 77.09(4)
O2 Sr1 C7 5_665 5_665 25.34(3)
O2 Sr1 C7 6_565 5_665 82.22(3)
O1W Sr1 C7 2_654 6_565 164.48(4)
O1W Sr1 C7 . 6_565 89.42(4)
O3 Sr1 C7 . 6_565 106.80(4)
O3 Sr1 C7 2_654 6_565 95.33(4)
O3 Sr1 C7 5_665 6_565 77.09(4)
O3 Sr1 C7 6_565 6_565 25.04(3)
O2 Sr1 C7 5_665 6_565 82.22(3)
O2 Sr1 C7 6_565 6_565 25.34(3)
C7 Sr1 C7 5_665 6_565 75.08(5)
O1W Sr1 Sr1 2_654 5_665 79.35(3)
O1W Sr1 Sr1 . 5_665 123.20(3)
O3 Sr1 Sr1 . 5_665 36.40(2)
O3 Sr1 Sr1 2_654 5_665 161.85(2)
O3 Sr1 Sr1 5_665 5_665 34.73(2)
O3 Sr1 Sr1 6_565 5_665 113.09(3)
O2 Sr1 Sr1 5_665 5_665 82.52(2)
O2 Sr1 Sr1 6_565 5_665 74.63(2)
C7 Sr1 Sr1 5_665 5_665 59.19(3)
C7 Sr1 Sr1 6_565 5_665 91.94(3)
O1W Sr1 Ca1 2_654 5_665 79.35(3)
O1W Sr1 Ca1 . 5_665 123.20(3)
O3 Sr1 Ca1 . 5_665 36.40(2)
O3 Sr1 Ca1 2_654 5_665 161.85(2)
O3 Sr1 Ca1 5_665 5_665 34.73(2)
O3 Sr1 Ca1 6_565 5_665 113.09(3)
O2 Sr1 Ca1 5_665 5_665 82.52(2)
O2 Sr1 Ca1 6_565 5_665 74.63(2)
C7 Sr1 Ca1 5_665 5_665 59.19(3)
C7 Sr1 Ca1 6_565 5_665 91.94(3)
Sr1 Sr1 Ca1 5_665 5_665 0.0
O1W Sr1 H2W 2_654 . 114.2(4)
O1W Sr1 H2W . . 17.1(4)
O3 Sr1 H2W . . 106.2(5)
O3 Sr1 H2W 2_654 . 60.1(4)
O3 Sr1 H2W 5_665 . 155.7(4)
O3 Sr1 H2W 6_565 . 74.6(4)
O2 Sr1 H2W 5_665 . 136.4(5)
O2 Sr1 H2W 6_565 . 82.5(4)
C7 Sr1 H2W 5_665 . 151.5(4)
C7 Sr1 H2W 6_565 . 80.9(4)
Sr1 Sr1 H2W 5_665 . 137.7(4)
Ca1 Sr1 H2W 5_665 . 137.7(4)
C1 O1 H1O . . 106.5(14)
C7 O2 Ca1 . 5_665 89.66(8)
C7 O2 Sr1 . 5_665 89.66(8)
Ca1 O2 Sr1 5_665 5_665 0.0
C7 O3 Sr1 . . 149.93(9)
C7 O3 Ca1 . 5_665 97.08(8)
Sr1 O3 Ca1 . 5_665 108.9
C7 O3 Sr1 . 5_665 97.08(8)
Sr1 O3 Sr1 . 5_665 108.88(4)
Ca1 O3 Sr1 5_665 5_665 0.0
Sr1 O1W H1W . . 133.3(15)
Sr1 O1W H2W . . 109.7(13)
H1W O1W H2W . . 110.1(19)
O1 C1 C2 . . 117.63(12)
O1 C1 C6 . . 121.97(12)
C2 C1 C6 . . 120.40(13)
C3 C2 C1 . . 119.48(13)
C3 C2 H2 . . 120.3
C1 C2 H2 . . 120.3
C2 C3 C4 . . 121.07(14)
C2 C3 H3 . . 119.5
C4 C3 H3 . . 119.5
C5 C4 C3 . . 119.32(14)
C5 C4 H4 . . 120.3
C3 C4 H4 . . 120.3
C4 C5 C6 . . 120.82(13)
C4 C5 H5 . . 119.6
C6 C5 H5 . . 119.6
C5 C6 C1 . . 118.83(13)
C5 C6 C7 . . 120.56(12)
C1 C6 C7 . . 120.62(12)
O3 C7 O2 . . 121.12(12)
O3 C7 C6 . . 119.62(12)
O2 C7 C6 . . 119.25(12)
O3 C7 Ca1 . 5_665 57.88(7)
O2 C7 Ca1 . 5_665 65.01(7)
C6 C7 Ca1 . 5_665 165.24(9)
O3 C7 Sr1 . 5_665 57.88(7)
O2 C7 Sr1 . 5_665 65.01(7)
C6 C7 Sr1 . 5_665 165.24(9)
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 2.4211(11)
Sr1 O1W . 2.4211(11)
Sr1 O3 . 2.4324(10)
Sr1 O3 2_654 2.4324(10)
Sr1 O3 5_665 2.5336(10)
Sr1 O3 6_565 2.5336(10)
Sr1 O2 5_665 2.6907(10)
Sr1 O2 6_565 2.6907(10)
Sr1 C7 5_665 2.9686(13)
Sr1 C7 6_565 2.9686(13)
Sr1 Sr1 5_665 4.0402(4)
Sr1 Ca1 5_665 4.0402(4)
Sr1 H2W . 2.85(2)
O1 C1 . 1.3662(17)
O1 H1O . 0.87(2)
O2 C7 . 1.2703(17)
O2 Ca1 5_665 2.6906(10)
O2 Sr1 5_665 2.6906(10)
O3 C7 . 1.2660(16)
O3 Ca1 5_665 2.5336(10)
O3 Sr1 5_665 2.5336(10)
O1W H1W . 0.89(3)
O1W H2W . 0.89(2)
C1 C2 . 1.3925(19)
C1 C6 . 1.4008(19)
C2 C3 . 1.379(2)
C2 H2 . 0.9500
C3 C4 . 1.393(2)
C3 H3 . 0.9500
C4 C5 . 1.381(2)
C4 H4 . 0.9500
C5 C6 . 1.4002(19)
C5 H5 . 0.9500
C6 C7 . 1.4872(18)
C7 Ca1 5_665 2.9686(13)
C7 Sr1 5_665 2.9686(13)
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 . 0.87(2) 1.83(2) 2.6174(14) 148(2)
O1W H1W O1 7 0.89(3) 1.95(3) 2.8372(15) 170(2)
O1W H2W O2 1_554 0.89(2) 2.02(2) 2.8984(16) 168.7(19)
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 . . -177.25(13)
C6 C1 C2 C3 . . 3.1(2)
C1 C2 C3 C4 . . -1.5(2)
C2 C3 C4 C5 . . -0.7(2)
C3 C4 C5 C6 . . 1.4(2)
C4 C5 C6 C1 . . 0.2(2)
C4 C5 C6 C7 . . -179.95(13)
O1 C1 C6 C5 . . 177.92(12)
C2 C1 C6 C5 . . -2.5(2)
O1 C1 C6 C7 . . -1.9(2)
C2 C1 C6 C7 . . 177.69(12)
Sr1 O3 C7 O2 . . -134.00(15)
Ca1 O3 C7 O2 5_665 . 15.92(13)
Sr1 O3 C7 O2 5_665 . 15.92(13)
Sr1 O3 C7 C6 . . 47.1(2)
Ca1 O3 C7 C6 5_665 . -163.03(10)
Sr1 O3 C7 C6 5_665 . -163.03(10)
Sr1 O3 C7 Ca1 . 5_665 -149.92(19)
Sr1 O3 C7 Ca1 5_665 5_665 0.0
Sr1 O3 C7 Sr1 . 5_665 -149.92(19)
Ca1 O3 C7 Sr1 5_665 5_665 0.0
Ca1 O2 C7 O3 5_665 . -14.85(13)
Sr1 O2 C7 O3 5_665 . -14.85(13)
Ca1 O2 C7 C6 5_665 . 164.10(10)
Sr1 O2 C7 C6 5_665 . 164.10(10)
Sr1 O2 C7 Ca1 5_665 5_665 0.0
Ca1 O2 C7 Sr1 5_665 5_665 0.0
C5 C6 C7 O3 . . 20.16(19)
C1 C6 C7 O3 . . -160.01(13)
C5 C6 C7 O2 . . -158.80(13)
C1 C6 C7 O2 . . 21.03(19)
C5 C6 C7 Ca1 . 5_665 -55.8(4)
C1 C6 C7 Ca1 . 5_665 124.0(3)
C5 C6 C7 Sr1 . 5_665 -55.8(4)
C1 C6 C7 Sr1 . 5_665 124.0(3)

_cod_database_fobs_code 2020887
