#------------------------------------------------------------------------------
#$Date: 2019-10-28 09:23:29 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/35/2003561.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_2003561
loop_
_publ_author_name
'Kariuki, B. M.'
'Valim, J. B.'
'Jones, W.'
'King, J.'
_publ_section_title
;
 Sodium 3-(2-Chlorophenyl)propenoate Dihydrate and Tetraaquamagnesium
 Bis[3-(2-hydroxyphenyl)propenoate]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1051
_journal_page_last               1053
_journal_paper_doi               10.1107/S0108270194012503
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C18 H22 Mg O10'
_chemical_formula_sum            'C18 H22 Mg O10'
_chemical_formula_weight         422.66
_chemical_name_common
'Tetra-aqua-magnesium bis(o-hydroxy-trans-cinnamate)'
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.46(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.025(3)
_cell_length_b                   5.385(3)
_cell_length_c                   29.991(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      9
_cell_volume                     970.1(9)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'DTMM (Crabbe & Appleyard, 1991)'
_computing_publication_material  'SHELXL92 (Sheldrick, 1992)'
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1745
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       'Transparent plates'
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.107
_refine_ls_goodness_of_fit_obs   1.177
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_restrained_S_obs      1.177
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_obs          0.0425
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0500P)^2^ + 0.9521P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1171
_refine_ls_wR_factor_obs         0.1138
_reflns_number_observed          1470
_reflns_number_total             1712
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu1125.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2019-10-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         211.33
_cod_original_formula_moiety         'C9 H11 Mg0.50 O5'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        969.9(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C9 H11 Mg0.50 O5'
_cod_database_code               2003561
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_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Mg1 1 0.0000 0.0000 0.0000 0.0224(3) Uani d S Mg
O1 1 -0.0551(3) -0.1321(3) 0.06030(5) 0.0306(4) Uani d . O
O2 1 -0.4100(3) -0.0685(3) 0.07154(6) 0.0354(4) Uani d . O
O3 1 0.3435(3) -0.7882(3) 0.11978(6) 0.0366(4) Uani d . O
O4 1 -0.1922(3) -0.2839(3) -0.02889(6) 0.0336(4) Uani d . O
O5 1 -0.2916(3) 0.2246(3) -0.00191(7) 0.0287(4) Uani d . O
C1 1 -0.2264(3) -0.1805(4) 0.07987(7) 0.0247(5) Uani d . C
C2 1 -0.2154(4) -0.3834(5) 0.11325(8) 0.0311(5) Uani d . C
H2 1 -0.3426(4) -0.4262(5) 0.12720(8) 0.041(7) Uiso calc R H
C3 1 -0.0287(4) -0.5042(4) 0.12352(7) 0.0259(5) Uani d . C
H3 1 0.0939(4) -0.4497(4) 0.10919(7) 0.034(7) Uiso calc R H
C4 1 0.0128(4) -0.7119(4) 0.15430(7) 0.0271(5) Uani d . C
C5 1 0.2057(4) -0.8527(4) 0.15210(7) 0.0281(5) Uani d . C
H5 1 0.4378(62) -0.9019(79) 0.1138(12) 0.079(12) Uiso d . H
C6 1 0.2544(4) -1.0472(5) 0.18146(9) 0.0375(6) Uani d . C
H6 1 0.3850(4) -1.1378(5) 0.17987(9) 0.046(8) Uiso calc R H
C7 1 0.1084(5) -1.1059(5) 0.21307(9) 0.0436(7) Uani d . C
H7 1 0.1406(5) -1.2359(5) 0.23295(9) 0.054(9) Uiso calc R H
C8 1 -0.0852(5) -0.9716(5) 0.21513(9) 0.0460(7) Uani d . C
H8 1 -0.1844(5) -1.0128(5) 0.23622(9) 0.066(10) Uiso calc R H
C9 1 -0.1329(5) -0.7774(5) 0.18624(8) 0.0379(6) Uani d . C
H9 1 -0.2641(5) -0.6883(5) 0.18803(8) 0.054(9) Uiso calc R H
H10 1 -0.2385(47) -0.2766(55) -0.0596(11) 0.044(8) Uiso d . H
H11 1 -0.2024(59) -0.4098(79) -0.0183(12) 0.066(12) Uiso d . H
H12 1 -0.3840(52) 0.1868(61) -0.0247(11) 0.049(9) Uiso d . H
H13 1 -0.3379(64) 0.1806(80) 0.0224(14) 0.085(13) Uiso d . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006
Mg Mg 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0486 0.0
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
_geom_angle_publ_flag
O1 Mg1 O1 3 . 180.0 ?
O1 Mg1 O4 3 . 90.62(8) ?
O1 Mg1 O4 . . 89.37(8) y
O1 Mg1 O4 3 3 89.38(8) ?
O1 Mg1 O4 . 3 90.62(8) ?
O4 Mg1 O4 . 3 180.0 ?
O1 Mg1 O5 3 . 88.19(8) ?
O1 Mg1 O5 . . 91.81(8) y
O4 Mg1 O5 . . 88.54(8) y
O4 Mg1 O5 3 . 91.46(8) ?
O1 Mg1 O5 3 3 91.81(8) ?
O1 Mg1 O5 . 3 88.19(8) ?
O4 Mg1 O5 . 3 91.46(8) ?
O4 Mg1 O5 3 3 88.54(8) ?
O5 Mg1 O5 . 3 180.0 ?
O1 Mg1 H13 3 . 108.3(10) ?
O1 Mg1 H13 . . 71.7(10) ?
O4 Mg1 H13 . . 87.6(10) ?
O4 Mg1 H13 3 . 92.4(10) ?
O5 Mg1 H13 . . 20.1(10) ?
O5 Mg1 H13 3 . 159.9(10) ?
C1 O1 Mg1 . . 134.41(15) ?
C5 O3 H5 . . 114.(3) ?
Mg1 O4 H10 . . 119.5(18) ?
Mg1 O4 H11 . . 123.(3) ?
H10 O4 H11 . . 115.(3) ?
Mg1 O5 H12 . . 111.(2) ?
Mg1 O5 H13 . . 98.(3) ?
H12 O5 H13 . . 112.(3) ?
O1 C1 O2 . . 123.1(2) y
O1 C1 C2 . . 118.4(2) y
O2 C1 C2 . . 118.5(2) y
C3 C2 C1 . . 121.0(2) y
C3 C2 H2 . . 119.48(14) ?
C1 C2 H2 . . 119.48(12) ?
C2 C3 C4 . . 128.9(2) y
C2 C3 H3 . . 115.54(14) ?
C4 C3 H3 . . 115.54(13) ?
C5 C4 C9 . . 117.8(2) ?
C5 C4 C3 . . 119.3(2) ?
C9 C4 C3 . . 122.9(2) y
O3 C5 C6 . . 122.1(2) ?
O3 C5 C4 . . 116.7(2) ?
C6 C5 C4 . . 121.2(2) ?
C7 C6 C5 . . 119.7(2) ?
C7 C6 H6 . . 120.1(2) ?
C5 C6 H6 . . 120.1(2) ?
C8 C7 C6 . . 119.9(2) ?
C8 C7 H7 . . 120.1(2) ?
C6 C7 H7 . . 120.1(2) ?
C9 C8 C7 . . 120.5(2) ?
C9 C8 H8 . . 119.8(2) ?
C7 C8 H8 . . 119.8(2) ?
C8 C9 C4 . . 120.9(2) ?
C8 C9 H9 . . 119.5(2) ?
C4 C9 H9 . . 119.54(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 O1 3 1.995(2) ?
Mg1 O1 . 1.995(2) y
Mg1 O4 . 2.067(2) y
Mg1 O4 3 2.067(2) ?
Mg1 O5 . 2.130(2) y
Mg1 O5 3 2.130(2) ?
Mg1 H13 . 2.40(4) ?
O1 C1 . 1.253(3) y
O2 C1 . 1.268(3) y
O3 C5 . 1.369(3) y
O3 H5 . 0.86(4) ?
O4 H10 . 0.94(3) ?
O4 H11 . 0.75(4) ?
O5 H12 . 0.87(3) ?
O5 H13 . 0.84(4) ?
C1 C2 . 1.480(3) y
C2 C3 . 1.315(3) y
C2 H2 . 0.93 ?
C3 C4 . 1.460(3) y
C3 H3 . 0.93 ?
C4 C5 . 1.393(3) ?
C4 C9 . 1.394(3) ?
C5 C6 . 1.385(3) ?
C6 C7 . 1.379(4) ?
C6 H6 . 0.93 ?
C7 C8 . 1.378(4) ?
C7 H7 . 0.93 ?
C8 C9 . 1.374(4) ?
C8 H8 . 0.93 ?
C9 H9 . 0.93 ?
O2 O5 . 2.846(3) y
O2 O5 3_455 2.777(3) y
O2 O3 1_465 2.628(3) y
O3 O4 3_545 2.833(3) y
O4 O5 1_545 2.845(3) y
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
O1 Mg1 O1 C1 3 -35.(4)
O4 Mg1 O1 C1 . -55.5(2)
O4 Mg1 O1 C1 3 124.5(2)
O5 Mg1 O1 C1 . 33.0(2)
O5 Mg1 O1 C1 3 -147.0(2)
Mg1 O1 C1 O2 . -28.4(4)
Mg1 O1 C1 C2 . 149.6(2)
O1 C1 C2 C3 . 2.6(4)
O2 C1 C2 C3 . -179.3(2)
C1 C2 C3 C4 . -178.1(2)
C2 C3 C4 C5 . 163.9(2)
C2 C3 C4 C9 . -16.1(4)
C9 C4 C5 O3 . 178.6(2)
C3 C4 C5 O3 . -1.5(3)
C9 C4 C5 C6 . -1.7(4)
C3 C4 C5 C6 . 178.2(2)
O3 C5 C6 C7 . -179.3(2)
C4 C5 C6 C7 . 1.0(4)
C5 C6 C7 C8 . 0.3(4)
C6 C7 C8 C9 . -0.8(4)
C7 C8 C9 C4 . 0.0(4)
C5 C4 C9 C8 . 1.2(4)
C3 C4 C9 C8 . -178.8(2)
