#------------------------------------------------------------------------------
#$Date: 2019-09-11 07:08:11 +0300 (Wed, 11 Sep 2019) $
#$Revision: 218163 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/23/1552318.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_1552318
loop_
_publ_author_name
'Chen, Ao-Wei'
'Shi, Rong'
'Wang, Ce'
'Shi, Bi-Bo'
'Yin, Zheng'
_publ_section_title
;
 Poly[di(μ₂-2-hydroxypropanoato)cadmium]
;
_journal_coeditor_code           WM4107
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x191255
_journal_paper_doi               10.1107/S2414314619012550
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          '[Cd (C3 H5 O3)2]'
_chemical_formula_moiety         'C6 H10 Cd O6'
_chemical_formula_sum            'C6 H10 Cd O6'
_chemical_formula_weight         290.54
_chemical_name_systematic
;
Poly[di(μ₂-2-hydroxypropanoato)cadmium]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_Hall           'I 2 -2c'
_space_group_name_H-M_alt        'I b a 2'
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.238(2)
_cell_length_b                   19.104(4)
_cell_length_c                   9.463(2)
_cell_measurement_reflns_used    9045
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      3.12
_cell_volume                     1850.8(7)
_computing_cell_refinement
;
APEX2(Bruker, 2016)
;
_computing_data_collection
;
SAINT (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009) and PLATON (Spek,
2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9606
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.528
_diffrn_reflns_theta_min         3.626
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.356
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.363
_refine_ls_abs_structure_details
;
Flack x determined using 836 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2230
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0253
_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)+(0.0315P)²+2.8326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                2032
_reflns_number_total             2230
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm4107sup1.cif
_cod_data_source_block           I
_cod_database_code               1552318
_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.
;
_shelx_estimated_absorpt_t_min   0.538
_shelx_estimated_absorpt_t_max   0.650
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, z+1/2'
'x, -y, z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
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
Cd Cd1 0.45111(3) 0.35060(2) 0.51898(10) 0.03129(11) Uani d 1
O O1 0.4657(3) 0.3771(3) 0.2739(5) 0.0439(10) Uani d 1
O O2 0.3965(5) 0.4340(2) 0.0914(5) 0.0512(11) Uani d 1
O O3 0.3247(5) 0.4498(2) 0.4582(5) 0.0458(10) Uani d 1
H H3 0.332(5) 0.4896(11) 0.502(3) 0.069 Uiso d 1
O O4 0.8064(5) 0.2269(3) 0.4374(6) 0.0697(18) Uani d 1
O O5 0.6209(4) 0.2835(2) 0.4492(5) 0.0461(10) Uani d 1
O O6 0.7918(5) 0.1741(3) 0.6884(5) 0.0573(13) Uani d 1
C C1 0.3958(5) 0.4223(3) 0.2229(6) 0.0344(11) Uani d 1
C C2 0.3081(7) 0.4690(4) 0.3124(7) 0.0514(16) Uani d 1
H H2 0.3376 0.5174 0.3010 0.062 Uiso calc 1
C C3 0.1765(9) 0.4651(6) 0.2688(12) 0.086(3) Uani d 1
H H3A 0.1440 0.4186 0.2847 0.129 Uiso calc 1
H H3B 0.1706 0.4761 0.1700 0.129 Uiso calc 1
H H3C 0.1254 0.4980 0.3220 0.129 Uiso calc 1
C C4 0.7044(5) 0.2430(3) 0.5010(10) 0.0370(17) Uani d 1
C C5 0.6793(7) 0.2125(4) 0.6430(6) 0.0497(16) Uani d 1
H H5 0.6663 0.2513 0.7093 0.060 Uiso calc 1
C C6 0.5661(9) 0.1679(6) 0.6511(14) 0.086(3) Uani d 1
H H6A 0.5790 0.1275 0.5923 0.129 Uiso calc 1
H H6B 0.4906 0.1932 0.6193 0.129 Uiso calc 1
H H6C 0.5532 0.1532 0.7472 0.129 Uiso calc 1
H H6 0.843(6) 0.202(2) 0.732(11) 0.12(5) Uiso d 1
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'
Cd Cd -0.8075 1.2024 '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'
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
O1 Cd1 O1 . 3_655 147.17(16)
O2 Cd1 O1 3_655 3_655 51.48(14)
O2 Cd1 O1 3_655 . 95.71(16)
O2 Cd1 O3 3_655 . 83.72(18)
O2 Cd1 O6 3_655 8_454 113.78(18)
O3 Cd1 O1 . 3_655 104.37(15)
O3 Cd1 O1 . . 68.10(14)
O4 Cd1 O1 8_454 . 81.1(2)
O4 Cd1 O1 8_454 3_655 131.71(18)
O4 Cd1 O2 8_454 3_655 176.8(2)
O4 Cd1 O3 8_454 . 94.8(2)
O4 Cd1 O5 8_454 . 91.90(19)
O4 Cd1 O6 8_454 8_454 68.90(17)
O5 Cd1 O1 . . 77.72(15)
O5 Cd1 O1 . 3_655 97.42(15)
O5 Cd1 O2 . 3_655 87.63(19)
O5 Cd1 O3 . . 143.58(16)
O5 Cd1 O6 . 8_454 128.6(2)
O6 Cd1 O1 8_454 . 139.13(16)
O6 Cd1 O1 8_454 3_655 68.43(15)
O6 Cd1 O3 8_454 . 86.9(2)
Cd1 O1 Cd1 . 3_654 151.79(19)
C1 O1 Cd1 . 3_654 87.9(4)
C1 O1 Cd1 . . 119.9(4)
C1 O2 Cd1 . 3_654 99.9(4)
Cd1 O3 H3 . . 123(2)
C2 O3 Cd1 . . 120.1(4)
C2 O3 H3 . . 104(2)
C4 O4 Cd1 . 8_554 123.7(5)
C4 O5 Cd1 . . 139.6(5)
Cd1 O6 H6 8_554 . 92(8)
C5 O6 Cd1 . 8_554 117.4(3)
C5 O6 H6 . . 109(3)
O1 C1 O2 . . 120.7(5)
O1 C1 C2 . . 122.7(5)
O2 C1 C2 . . 116.6(5)
O3 C2 C1 . . 108.4(5)
O3 C2 H2 . . 108.1
C1 C2 H2 . . 108.1
C3 C2 O3 . . 112.3(7)
C3 C2 C1 . . 111.7(7)
C3 C2 H2 . . 108.1
C2 C3 H3A . . 109.5
C2 C3 H3B . . 109.5
C2 C3 H3C . . 109.5
H3A C3 H3B . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
O4 C4 O5 . . 122.5(8)
O4 C4 C5 . . 119.0(6)
O5 C4 C5 . . 118.5(6)
O6 C5 C4 . . 109.5(5)
O6 C5 H5 . . 107.7
O6 C5 C6 . . 109.2(7)
C4 C5 H5 . . 107.7
C6 C5 C4 . . 114.8(7)
C6 C5 H5 . . 107.7
C5 C6 H6A . . 109.5
C5 C6 H6B . . 109.5
C5 C6 H6C . . 109.5
H6A C6 H6B . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O1 3_655 2.607(5)
Cd1 O1 . 2.379(5)
Cd1 O2 3_655 2.333(5)
Cd1 O3 . 2.366(4)
Cd1 O4 8_454 2.232(5)
Cd1 O5 . 2.259(4)
Cd1 O6 8_454 2.335(5)
O1 Cd1 3_654 2.607(5)
O1 C1 . 1.221(7)
O2 Cd1 3_654 2.333(5)
O2 C1 . 1.264(7)
O3 H3 . 0.868(13)
O3 C2 . 1.438(8)
O4 Cd1 8_554 2.232(5)
O4 C4 . 1.244(8)
O5 C4 . 1.252(7)
O6 Cd1 8_554 2.335(5)
O6 C5 . 1.432(7)
O6 H6 . 0.848(14)
C1 C2 . 1.523(8)
C2 H2 . 0.9800
C2 C3 . 1.411(11)
C3 H3A . 0.9600
C3 H3B . 0.9600
C3 H3C . 0.9600
C4 C5 . 1.488(10)
C5 H5 . 0.9800
C5 C6 . 1.440(12)
C6 H6A . 0.9600
C6 H6B . 0.9600
C6 H6C . 0.9600
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
O3 H3 O2 4_565 0.868(13) 1.81(2) 2.657(6) 163(5)
C5 H5 O4 6_655 0.98 2.22 3.021(8) 138.5
O6 H6 O5 6_655 0.848(14) 2.11(9) 2.747(7) 132(11)
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
Cd1 O1 C1 O2 . -175.5(4)
Cd1 O1 C1 O2 3_654 -0.4(6)
Cd1 O1 C1 C2 3_654 -178.1(5)
Cd1 O1 C1 C2 . 6.7(8)
Cd1 O2 C1 O1 3_654 0.5(6)
Cd1 O2 C1 C2 3_654 178.3(5)
Cd1 O3 C2 C1 . -7.1(7)
Cd1 O3 C2 C3 . 116.8(7)
Cd1 O4 C4 O5 8_554 -175.6(5)
Cd1 O4 C4 C5 8_554 3.4(9)
Cd1 O5 C4 O4 . -161.7(6)
Cd1 O5 C4 C5 . 19.2(10)
Cd1 O6 C5 C4 8_554 -13.4(8)
Cd1 O6 C5 C6 8_554 113.0(7)
O1 C1 C2 O3 . 0.2(9)
O1 C1 C2 C3 . -124.1(8)
O2 C1 C2 O3 . -177.6(6)
O2 C1 C2 C3 . 58.1(9)
O4 C4 C5 O6 . 6.9(9)
O4 C4 C5 C6 . -116.2(8)
O5 C4 C5 O6 . -174.0(6)
O5 C4 C5 C6 . 62.8(9)

_cod_database_fobs_code 1552318
