Crystal structure of poly-[diaqua-[bis(μ2-hydroxy)-bis(μ4-3,4,5,6-tetrachlorophthalato-κ3O,O′:O′; κ2O′′:O′′′)dilanthanum(III)], C8H3Cl4LaO6
Ma, Fa-Xue; Zhao, Dan; Zhang, Rui-Juan; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 165–166; doi:10.1515/ncrs-2016-0154

data_8106470
_publ_section_title
;
 Crystal structure of
 poly-[diaqua-[bis(\m2-hydroxy)-bis(\m4-3,4,5,6-tetrachlorophthalato-\k3O,O&#x2032;:O&#x2032;;
 \k2O&#x2032;&#x2032;:O&#x2032;&#x2032;&#x2032;)dilanthanum(III)],
 C8H3Cl4LaO6
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              165
_journal_page_last               166
_journal_paper_doi               10.1515/ncrs-2016-0154
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C8 H3 Cl4 La O6'
_chemical_formula_weight         475.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 91.094(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6874(10)
_cell_length_b                   6.0956(9)
_cell_length_c                   30.281(4)
_cell_measurement_reflns_used    347
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.06
_cell_measurement_theta_min      3.49
_cell_volume                     1234.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'SMART Bruker apex 2, 2008'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELX2013 (Sheldrick, 2008)'
_computing_publication_material  'SHELX2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX2013 (Sheldrick, 2008)[5]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD [5]'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.1091
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            7933
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.389
_diffrn_reflns_theta_min         1.345
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.343
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.561
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6237
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.985
_refine_diff_density_rms         0.515
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0627P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1926
_reflns_number_total             3014
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0154_suppl.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106470
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.824
_shelxl_version_number           2013-4
_shelx_res_checksum              93583
_shelx_hkl_checksum              11751
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n