Crystal structure of catena-poly[{μ2-3-carboxy-2,3-bis((4-methylbenzoyl)oxy)propanoato-κ2 O:O′}tris(methanol-κ1 O)lanthanum(III)], C63H63LaO27
Han, Yingying; Feng, Sisi; Lu, Liping; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 323–325; doi:10.1515/ncrs-2022-0022

data_8105216
_publ_section_title
;
 Crystal structure of
 catena-poly[{\m2-3-carboxy-2,3-bis((4-methylbenzoyl)oxy)propanoato-\k2
 O:O&#x2032;}tris(methanol-\k1 O)lanthanum(III)], C63H63LaO27
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              323
_journal_page_last               325
_journal_paper_doi               10.1515/ncrs-2022-0022
_journal_volume                  237
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_sum            'C63 H63 La O27'
_chemical_formula_weight         1391.04
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   27.5427(11)
_cell_length_b                   27.5427(11)
_cell_length_c                   7.7330(4)
_cell_measurement_reflns_used    9844
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      2.59
_cell_volume                     5080.3(4)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2000)'
_computing_data_collection       'HKL 2000 (Otwinowski et al., 1997)'
_computing_data_reduction        'HKL 2000 (Otwinowski et al., 1997)'
_computing_molecular_graphics
;   
SHELXTL (Sheldrick, 2015)
;
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  mar555
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9418
_diffrn_reflns_point_group_measured_fraction_full 0.537
_diffrn_reflns_point_group_measured_fraction_max 0.529
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         30.494
_diffrn_reflns_theta_min         2.559
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker,2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2142
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.904
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         9418
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0508P)^2^+27.6003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.068
_reflns_Friedel_fraction_full    0.081
_reflns_Friedel_fraction_max     0.067
_reflns_number_gt                9415
_reflns_number_total             9418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0022_suppl.cif
_cod_data_source_block           jf_16
_cod_original_cell_volume        5080.3(5)
_cod_database_code               8105216
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.873