The crystal structure of poly[triaqua-bis(μ3-2,5-dihydroxyterephthalato-κ4 O,O′:O′′:O′′′)-(μ4-oxalato-κ4 O,O′:O′′,O′′′)cerium(III)], C9H10CeO11
Xue, Li; Han-Yang, Sun; Shuang, Han; Jia-Jun, Wang; Hao-Yan, Mao; Chun-Ling, Liu; Shou-Cai, Zhang; Chuan-Bi, Li; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 259–260; doi:10.1515/ncrs-2018-0300

data_8105611
_publ_section_title
;
 The crystal structure of
 poly[triaqua-bis(\m3-2,5-dihydroxyterephthalato-\k4
 O,O&#x2032;:O&#x2032;&#x2032;:O&#x2032;&#x2032;&#x2032;)-(\m4-oxalato-\k4
 O,O&#x2032;:O&#x2032;&#x2032;,O&#x2032;&#x2032;&#x2032;)cerium(III)],
 C9H10CeO11
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              259
_journal_page_last               260
_journal_paper_doi               10.1515/ncrs-2018-0300
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         '[Ce(OA)0.5(DHTA)(H2O)3]n'
_chemical_formula_sum            'C9 H10 Ce O11'
_chemical_formula_weight         434.29
_chemical_name_systematic
;
Poly[[[Triaqua(bi-2,5-dihydroxyterephthalato-\kO)cerium
]
-\m-2,5-dihydroxyterephthalato-\k2O:O\#8242;]-\m-oxalato]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                69.53(3)
_cell_angle_beta                 83.56(3)
_cell_angle_gamma                87.01(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9100(14)
_cell_length_b                   9.1700(18)
_cell_length_c                   10.720(2)
_cell_measurement_reflns_used    2047
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.010
_cell_measurement_theta_min      2.038
_cell_volume                     632.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART[12]'
_computing_data_reduction        'Bruker SAINT[13]'
_computing_molecular_graphics    'Diamond 3.2 (Brandenburg & Putz, 2012)[16]'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)[15]'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)[14]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3454
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.010
_diffrn_reflns_theta_min         2.038
_exptl_absorpt_coefficient_mu    3.659
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Absorption correction: multi-scan 
(SADABS; Sheldrick, 2008.)
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    2.281
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.244
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0265
_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/[\s^2^(Fo^2^)+(0.0001P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0487
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2158
_reflns_number_total             2440
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0300_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8105611
_shelx_shelxl_version_number     2016/6