#------------------------------------------------------------------------------
#$Date: 2022-11-23 12:10:01 +0200 (Wed, 23 Nov 2022) $
#$Revision: 279506 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/62/8106225.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8106225
loop_
_publ_author_name
'Xue, Ya-Li'
'Zhang, Ai-Yun'
'Zhao, Dan'
_publ_section_title
;
 Crystal structure of
 catena-poly[octaaqua-bis(μ2-4,6-dicarboxyisophthalate-κ2
 O:O′)cadmium(II)disodium(I)] dihydrate, C20H28CdNa2O26
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              591
_journal_page_last               592
_journal_paper_doi               10.1515/ncrs-2017-0349
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C20 H28 Cd Na2 O26'
_chemical_formula_weight         842.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 103.5520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4169(8)
_cell_length_b                   20.183(2)
_cell_length_c                   10.5403(11)
_cell_measurement_reflns_used    670
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.18
_cell_volume                     1533.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2014) [10]'
_computing_data_collection       'SMART Apex2 (Bruker, 2014) [10]'
_computing_data_reduction        'SAINT (Bruker, 2014) [10]'
_computing_molecular_graphics    'SHELXL (Sheldrick, 2014) [11]'
_computing_publication_material  'SHELXTL (Sheldrick, 2014) [11]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014) [11]'
_computing_structure_solution    'SHELXS (Sheldrick, 2014) [11]'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex2 CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9620
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.474
_diffrn_reflns_theta_min         1.987
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0434
_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)+(0.0629P)²+2.6952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1714
_reflns_number_total             1988
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0349_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               8106225
_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   0.782
_shelx_estimated_absorpt_t_max   0.856
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 0.0000 0.03157(19) Uani 1 4 d S T P . .
Na1 Na 0.3202(3) 0.0000 0.33009(18) 0.0328(4) Uani 1 2 d S T P . .
C1 C 0.5000 0.1870(2) 0.5000 0.0212(8) Uani 1 2 d S T P . .
H1 H 0.5000 0.1409 0.5000 0.025 Uiso 1 2 calc R U P . .
C2 C 0.5000 0.3211(2) 0.5000 0.0202(8) Uani 1 2 d S T P . .
H2 H 0.5000 0.3672 0.5000 0.024 Uiso 1 2 calc R U P . .
C3 C 0.3971(4) 0.21918(13) 0.3901(3) 0.0187(6) Uani 1 1 d . . . . .
C4 C 0.3970(4) 0.28891(14) 0.3900(3) 0.0182(5) Uani 1 1 d . . . . .
C5 C 0.2960(4) 0.33625(15) 0.2837(3) 0.0230(6) Uani 1 1 d . . . . .
C6 C 0.2959(4) 0.17132(15) 0.2848(3) 0.0263(6) Uani 1 1 d . . . . .
O1 O 0.3071(3) 0.39580(11) 0.3048(2) 0.0324(5) Uani 1 1 d . . . . .
O2 O 0.2042(4) 0.31277(13) 0.1771(2) 0.0483(8) Uani 1 1 d . . . . .
O3 O 0.2040(5) 0.19466(12) 0.1763(3) 0.0523(9) Uani 1 1 d . . . . .
O4 O 0.3040(4) 0.11283(12) 0.3051(3) 0.0443(7) Uani 1 1 d . . . . .
O5 O 0.6633(6) 0.0000 0.4355(4) 0.0433(9) Uani 1 2 d S T P . .
O6 O 0.3102(5) 0.0000 0.0920(3) 0.0302(7) Uani 1 2 d S T P . .
O7 O -0.0239(5) 0.0000 0.2123(3) 0.0339(8) Uani 1 2 d S T P . .
O8 O 0.0000 0.10786(16) 0.0000 0.0470(11) Uani 1 2 d S T P . .
O9 O 0.5000 0.09711(15) 0.0000 0.0294(7) Uani 1 2 d S T P . .
H8 H 0.0515 0.1361 0.0443 0.035 Uiso 1 1 d R U . . .
H5 H 0.7021 -0.0310 0.3984 0.035 Uiso 1 1 d R U . . .
H9 H 0.4477 0.1264 -0.0461 0.035 Uiso 1 1 d R U . . .
H6 H 0.3498 0.0317 0.0665 0.035 Uiso 1 1 d R U . . .
H7 H -0.0671 -0.0326 0.2410 0.035 Uiso 1 1 d R U . . .
H3 H 0.1981 0.2450 0.1745 0.035 Uiso 1 1 d R U . . .
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O8 2.177(3) 5
Cd1 O8 2.177(3) .
Cd1 O6 2.278(3) .
Cd1 O6 2.278(3) 5
Cd1 O7 2.286(3) 5
Cd1 O7 2.286(3) .
Na1 O4 2.292(2) .
Na1 O4 2.292(2) 6
Na1 O5 2.445(4) 5_656
Na1 O6 2.493(4) .
Na1 O5 2.527(5) .
Na1 O7 2.563(4) .
C1 C3 1.390(3) 2_656
C1 C3 1.390(3) .
C1 H1 0.9300 .
C2 C4 1.391(3) 2_656
C2 C4 1.391(3) .
C2 H2 0.9300 .
C3 C4 1.407(4) .
C3 C6 1.529(4) .
C4 C5 1.528(4) .
C5 O1 1.221(4) .
C5 O2 1.262(4) .
C6 O4 1.199(4) .
C6 O3 1.277(4) .
O2 H3 1.3685 .
O3 H3 1.0170 .
O5 H5 0.8249 .
O6 H6 0.7772 .
O7 H7 0.8207 .
O8 H8 0.7774 .
O9 H9 0.8042 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8 O3 0.78 1.97 2.737(3) 169.8 .
O5 H5 O1 0.82 2.03 2.854(3) 177.1 3_545
O9 H9 O2 0.80 1.99 2.786(3) 170.9 7
O6 H6 O9 0.78 1.96 2.721(3) 166.0 .
O7 H7 O1 0.82 1.92 2.742(3) 173.9 3_445
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{88258ed1-cae2-4e76-a176-369e645bdbed} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{88258ed1-cae2-4e76-a176-369e645bdbed} '_publcif_info_datablock.publ_exptl'
{88258ed1-cae2-4e76-a176-369e645bdbed} '_geom_hbond_atom_site_label_D'
