#------------------------------------------------------------------------------
#$Date: 2018-01-13 07:46:44 +0200 (Sat, 13 Jan 2018) $
#$Revision: 205157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/08/2020889.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_2020889
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          '[Ca0.37 Sr0.63 (C7 H5 O3)2 (H2 O)2]'
_chemical_formula_sum            'C14 H14 Ca0.37 O8 Sr0.63'
_chemical_formula_weight         380.38
_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                 91.599(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6319(6)
_cell_length_b                   11.4995(4)
_cell_length_c                   7.7729(3)
_cell_measurement_reflns_used    10979
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.3915
_cell_measurement_theta_min      3.3601
_cell_volume                     1486.05(9)
_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  0.0357
_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       -10
_diffrn_reflns_number            16351
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.367
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       prism
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0208
_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)+(0.0278P)²+1.2252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                1622
_reflns_number_total             1704
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            eg3233sup1.cif
_cod_data_source_block           CaSr3070
_cod_database_code               2020889
_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 0.44518(2) -0.2500 0.01297(8) Uani d 0.632(4)
Ca Ca1 0.5000 0.44518(2) -0.2500 0.01297(8) Uani d 0.368(4)
O O1 0.25649(6) 0.25358(10) 0.26696(14) 0.0226(3) Uani d 1
O O2 0.37727(6) 0.39842(9) 0.26602(13) 0.0206(2) Uani d 1
O O3 0.45448(6) 0.39323(9) 0.03965(14) 0.0215(3) Uani d 1
O O1W 0.39587(7) 0.31632(11) -0.38135(16) 0.0283(3) Uani d 1
C C1 0.30065(8) 0.18750(12) 0.15863(18) 0.0173(3) Uani d 1
C C2 0.27135(9) 0.07781(13) 0.11396(19) 0.0220(3) Uani d 1
H H2 0.2210 0.0523 0.1546 0.026 Uiso calc 1
C C3 0.31588(10) 0.00648(14) 0.0105(2) 0.0255(3) Uani d 1
H H3 0.2963 -0.0689 -0.0180 0.031 Uiso calc 1
C C4 0.38909(11) 0.04319(14) -0.0530(2) 0.0263(4) Uani d 1
H H4 0.4197 -0.0070 -0.1229 0.032 Uiso calc 1
C C5 0.41673(9) 0.15382(13) -0.01308(19) 0.0217(3) Uani d 1
H H5 0.4660 0.1800 -0.0584 0.026 Uiso calc 1
C C6 0.37330(8) 0.22746(12) 0.09286(18) 0.0169(3) Uani d 1
C C7 0.40328(8) 0.34645(12) 0.13462(18) 0.0167(3) Uani d 1
H H1O 0.2833(15) 0.321(2) 0.284(3) 0.054(7) Uiso d 1
H H1W 0.3520(17) 0.292(2) -0.344(3) 0.064(8) Uiso d 1
H H2W 0.3891(13) 0.3347(19) -0.487(3) 0.043(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
O3 Sr1 O3 2_654 . 151.99(5)
O3 Sr1 O1W 2_654 2_654 90.14(4)
O3 Sr1 O1W . 2_654 73.03(4)
O3 Sr1 O1W 2_654 . 73.03(4)
O3 Sr1 O1W . . 90.14(4)
O1W Sr1 O1W 2_654 . 106.53(6)
O3 Sr1 O3 2_654 5_665 131.42(4)
O3 Sr1 O3 . 5_665 71.81(4)
O1W Sr1 O3 2_654 5_665 88.87(4)
O1W Sr1 O3 . 5_665 152.01(4)
O3 Sr1 O3 2_654 6_565 71.81(4)
O3 Sr1 O3 . 6_565 131.42(4)
O1W Sr1 O3 2_654 6_565 152.01(4)
O1W Sr1 O3 . 6_565 88.87(4)
O3 Sr1 O3 5_665 6_565 87.62(5)
O3 Sr1 O2 2_654 5_665 82.47(3)
O3 Sr1 O2 . 5_665 116.77(3)
O1W Sr1 O2 2_654 5_665 84.13(4)
O1W Sr1 O2 . 5_665 153.06(4)
O3 Sr1 O2 5_665 5_665 49.13(3)
O3 Sr1 O2 6_565 5_665 72.67(3)
O3 Sr1 O2 2_654 6_565 116.77(3)
O3 Sr1 O2 . 6_565 82.47(3)
O1W Sr1 O2 2_654 6_565 153.06(4)
O1W Sr1 O2 . 6_565 84.13(4)
O3 Sr1 O2 5_665 6_565 72.67(3)
O3 Sr1 O2 6_565 6_565 49.13(3)
O2 Sr1 O2 5_665 6_565 97.44(4)
O3 Sr1 C7 2_654 5_665 106.83(4)
O3 Sr1 C7 . 5_665 95.50(4)
O1W Sr1 C7 2_654 5_665 89.53(4)
O1W Sr1 C7 . 5_665 163.92(4)
O3 Sr1 C7 5_665 5_665 24.60(3)
O3 Sr1 C7 6_565 5_665 76.10(4)
O2 Sr1 C7 5_665 5_665 24.96(3)
O2 Sr1 C7 6_565 5_665 81.71(3)
O3 Sr1 C7 2_654 6_565 95.50(4)
O3 Sr1 C7 . 6_565 106.83(4)
O1W Sr1 C7 2_654 6_565 163.92(4)
O1W Sr1 C7 . 6_565 89.53(4)
O3 Sr1 C7 5_665 6_565 76.10(4)
O3 Sr1 C7 6_565 6_565 24.60(3)
O2 Sr1 C7 5_665 6_565 81.71(3)
O2 Sr1 C7 6_565 6_565 24.96(3)
C7 Sr1 C7 5_665 6_565 74.43(5)
O3 Sr1 Sr1 2_654 5_665 161.86(2)
O3 Sr1 Sr1 . 5_665 36.78(2)
O1W Sr1 Sr1 2_654 5_665 79.12(3)
O1W Sr1 Sr1 . 5_665 123.91(3)
O3 Sr1 Sr1 5_665 5_665 35.03(2)
O3 Sr1 Sr1 6_565 5_665 111.93(2)
O2 Sr1 Sr1 5_665 5_665 81.94(2)
O2 Sr1 Sr1 6_565 5_665 74.52(2)
C7 Sr1 Sr1 5_665 5_665 59.00(3)
C7 Sr1 Sr1 6_565 5_665 91.35(3)
O3 Sr1 Ca1 2_654 5_665 161.86(2)
O3 Sr1 Ca1 . 5_665 36.78(2)
O1W Sr1 Ca1 2_654 5_665 79.12(3)
O1W Sr1 Ca1 . 5_665 123.91(3)
O3 Sr1 Ca1 5_665 5_665 35.03(2)
O3 Sr1 Ca1 6_565 5_665 111.93(2)
O2 Sr1 Ca1 5_665 5_665 81.94(2)
O2 Sr1 Ca1 6_565 5_665 74.52(2)
C7 Sr1 Ca1 5_665 5_665 59.00(3)
C7 Sr1 Ca1 6_565 5_665 91.35(3)
Sr1 Sr1 Ca1 5_665 5_665 0.0
O3 Sr1 H2W 2_654 . 61.0(5)
O3 Sr1 H2W . . 105.7(5)
O1W Sr1 H2W 2_654 . 115.4(5)
O1W Sr1 H2W . . 16.4(5)
O3 Sr1 H2W 5_665 . 154.2(4)
O3 Sr1 H2W 6_565 . 74.9(5)
O2 Sr1 H2W 5_665 . 137.1(5)
O2 Sr1 H2W 6_565 . 81.5(4)
C7 Sr1 H2W 5_665 . 150.9(5)
C7 Sr1 H2W 6_565 . 80.3(5)
Sr1 Sr1 H2W 5_665 . 137.0(5)
Ca1 Sr1 H2W 5_665 . 137.0(5)
C1 O1 H1O . . 107.2(15)
C7 O2 Ca1 . 5_665 90.08(8)
C7 O2 Sr1 . 5_665 90.08(8)
Ca1 O2 Sr1 5_665 5_665 0.0
C7 O3 Sr1 . . 149.91(9)
C7 O3 Ca1 . 5_665 97.32(8)
Sr1 O3 Ca1 . 5_665 108.2
C7 O3 Sr1 . 5_665 97.32(8)
Sr1 O3 Sr1 . 5_665 108.19(4)
Ca1 O3 Sr1 5_665 5_665 0.0
Sr1 O1W H1W . . 131.2(18)
Sr1 O1W H2W . . 108.7(15)
H1W O1W H2W . . 109(2)
O1 C1 C2 . . 117.89(13)
O1 C1 C6 . . 121.78(13)
C2 C1 C6 . . 120.32(14)
C3 C2 C1 . . 119.63(14)
C3 C2 H2 . . 120.2
C1 C2 H2 . . 120.2
C2 C3 C4 . . 121.05(14)
C2 C3 H3 . . 119.5
C4 C3 H3 . . 119.5
C5 C4 C3 . . 119.16(15)
C5 C4 H4 . . 120.4
C3 C4 H4 . . 120.4
C4 C5 C6 . . 121.02(14)
C4 C5 H5 . . 119.5
C6 C5 H5 . . 119.5
C5 C6 C1 . . 118.77(13)
C5 C6 C7 . . 120.68(13)
C1 C6 C7 . . 120.55(13)
O3 C7 O2 . . 121.35(13)
O3 C7 C6 . . 119.42(13)
O2 C7 C6 . . 119.23(12)
O3 C7 Ca1 . 5_665 58.08(7)
O2 C7 Ca1 . 5_665 64.96(7)
C6 C7 Ca1 . 5_665 165.88(9)
O3 C7 Sr1 . 5_665 58.08(7)
O2 C7 Sr1 . 5_665 64.96(7)
C6 C7 Sr1 . 5_665 165.88(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 O3 2_654 2.4686(10)
Sr1 O3 . 2.4686(10)
Sr1 O1W 2_654 2.4777(12)
Sr1 O1W . 2.4778(12)
Sr1 O3 5_665 2.5749(10)
Sr1 O3 6_565 2.5749(10)
Sr1 O2 5_665 2.7260(10)
Sr1 O2 6_565 2.7260(10)
Sr1 C7 5_665 3.0088(14)
Sr1 C7 6_565 3.0088(14)
Sr1 Sr1 5_665 4.08582(19)
Sr1 Ca1 5_665 4.08582(19)
Sr1 H2W . 2.87(2)
O1 C1 . 1.3639(18)
O1 H1O . 0.90(3)
O2 C7 . 1.2697(18)
O2 Ca1 5_665 2.7260(10)
O2 Sr1 5_665 2.7260(10)
O3 C7 . 1.2627(17)
O3 Ca1 5_665 2.5749(10)
O3 Sr1 5_665 2.5749(10)
O1W H1W . 0.84(3)
O1W H2W . 0.85(2)
C1 C2 . 1.393(2)
C1 C6 . 1.403(2)
C2 C3 . 1.379(2)
C2 H2 . 0.9500
C3 C4 . 1.392(2)
C3 H3 . 0.9500
C4 C5 . 1.385(2)
C4 H4 . 0.9500
C5 C6 . 1.397(2)
C5 H5 . 0.9500
C6 C7 . 1.4890(19)
C7 Ca1 5_665 3.0088(14)
C7 Sr1 5_665 3.0088(14)
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 . 0.90(3) 1.81(3) 2.6096(15) 147(2)
O1W H1W O1 7 0.84(3) 1.99(3) 2.8255(16) 175(3)
O1W H2W O2 1_554 0.85(2) 2.06(2) 2.9074(17) 173(2)
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 . . -177.33(13)
C6 C1 C2 C3 . . 2.8(2)
C1 C2 C3 C4 . . -1.3(2)
C2 C3 C4 C5 . . -0.9(2)
C3 C4 C5 C6 . . 1.6(2)
C4 C5 C6 C1 . . -0.1(2)
C4 C5 C6 C7 . . -179.76(14)
O1 C1 C6 C5 . . 177.99(13)
C2 C1 C6 C5 . . -2.1(2)
O1 C1 C6 C7 . . -2.3(2)
C2 C1 C6 C7 . . 177.57(13)
Sr1 O3 C7 O2 . . -132.57(16)
Ca1 O3 C7 O2 5_665 . 15.58(14)
Sr1 O3 C7 O2 5_665 . 15.58(14)
Sr1 O3 C7 C6 . . 48.0(2)
Ca1 O3 C7 C6 5_665 . -163.82(10)
Sr1 O3 C7 C6 5_665 . -163.82(10)
Sr1 O3 C7 Ca1 . 5_665 -148.2(2)
Sr1 O3 C7 Ca1 5_665 5_665 0.0
Sr1 O3 C7 Sr1 . 5_665 -148.2(2)
Ca1 O3 C7 Sr1 5_665 5_665 0.0
Ca1 O2 C7 O3 5_665 . -14.58(13)
Sr1 O2 C7 O3 5_665 . -14.58(13)
Ca1 O2 C7 C6 5_665 . 164.83(11)
Sr1 O2 C7 C6 5_665 . 164.83(11)
Sr1 O2 C7 Ca1 5_665 5_665 0.0
Ca1 O2 C7 Sr1 5_665 5_665 0.0
C5 C6 C7 O3 . . 19.7(2)
C1 C6 C7 O3 . . -160.00(13)
C5 C6 C7 O2 . . -159.73(14)
C1 C6 C7 O2 . . 20.6(2)
C5 C6 C7 Ca1 . 5_665 -56.1(5)
C1 C6 C7 Ca1 . 5_665 124.2(4)
C5 C6 C7 Sr1 . 5_665 -56.1(5)
C1 C6 C7 Sr1 . 5_665 124.2(4)

_cod_database_fobs_code 2020889
