The crystal structure of aqua-tris (1,3-diphenylpropane-1,3-dionato-κ2 O,O′)-lanthanum(III), C45H35LaO7
Hickson, Matthew; Sephton, Abigail; Dugmore, Travis; Hosten, Eric C.; Betz, Richard; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 205–207; doi:10.1515/ncrs-2020-0504

data_8104923
_publ_section_title
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 The crystal structure of aqua-tris (1,3-diphenylpropane-1,3-dionato-\k2
 O,O&#x2032;)-lanthanum(III), C45H35LaO7
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_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              205
_journal_page_last               207
_journal_paper_doi               10.1515/ncrs-2020-0504
_journal_volume                  236
_journal_year                    2021
_chemical_formula_sum            'C45 H35 La O7'
_chemical_formula_weight         826.64
_chemical_name_common
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aqua-tris(1,3-diphenylpropane-1,3-dionato)-lanthanum(iii)
;
_chemical_name_systematic
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aqua-tris(1,3-diphenylpropane-1,3-dionato)-lanthanum(iii)
;
_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
_atom_sites_solution_primary     SHELXS
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.3832(11)
_cell_length_b                   22.3832(11)
_cell_length_c                   6.4522(3)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      3.15
_cell_volume                     2799.5(2)
_computing_cell_refinement       'SAINT [1]'
_computing_data_collection       'APEX2 [1]'
_computing_data_reduction        'SAINT [1]'
_computing_molecular_graphics    'ORTEP3 [3], Mercury [4]'
_computing_publication_material  'SHELXL-97 [2], PLATON [5]'
_computing_structure_refinement  'SHELXL-97 [2]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14463
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         3.153
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7730
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
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SADABS [6]                                         
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       rod
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.516
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
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Flack, H. D. (1983)                                                        
<i>Acta Cryst.</i> A<b>39</b>, 882--892.    				   
;
_refine_ls_abs_structure_Flack   0.001(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3097
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0192
_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^)+(0.0261P)^2^+0.5136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0462
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                3093
_reflns_number_total             3097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0504_suppl.cif
_cod_data_source_block           g
_cod_original_cell_volume        2799.5(3)
_cod_database_code               8104923
_iucr_geom_bonds_special_details
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<i>C<i>~g~(1) is the centroid of carbon atoms C(11)-C(16).               
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