Crystal structure of poly[octaaqua-tris(benzene-1,2,4,5-tetracarboxylato)tetralanthanum(III)] hexahydrate, C30H34La4O38
Qiao, Wen-Tao; Zhao, Dan; Ma, Fa-Xue; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 289–291; doi:10.1515/ncrs-2015-0125

data_8106852
_publ_section_title
;
 Crystal structure of
 poly[octaaqua-tris(benzene-1,2,4,5-tetracarboxylato)tetralanthanum(III)]
 hexahydrate, C30H34La4O38
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              289
_journal_page_last               291
_journal_paper_doi               10.1515/ncrs-2015-0125
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C30 H34 La4 O38'
_chemical_formula_weight         1558.21
_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
_cell_angle_alpha                86.2390(10)
_cell_angle_beta                 84.0140(10)
_cell_angle_gamma                81.3670(10)
_cell_formula_units_Z            1
_cell_length_a                   9.24050(10)
_cell_length_b                   10.69520(10)
_cell_length_c                   10.83070(10)
_cell_measurement_reflns_used    338
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.91
_cell_volume                     1051.131(18)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'SMART APEX II (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2013)'
_computing_publication_material  'SHELXTL (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22001
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         1.893
_exptl_absorpt_coefficient_mu    4.110
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.462
_exptl_crystal_description       prism
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.897
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5208
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0329
_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/[\s^2^(Fo^2^)+(0.0284P)^2^+1.9434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4122
_reflns_number_total             5208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2015-0125_suppl.cif
_cod_data_source_block           a
_cod_database_code               8106852
_shelx_estimated_absorpt_t_min   0.494
_shelx_estimated_absorpt_t_max   0.821
_shelxl_version_number           2013-4
_shelx_res_checksum              18341
_shelx_hkl_checksum              93176
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n