Neutral binuclear rare-earth metal complexes with four μ2-bridging hydrides
Rong, Weifeng; He, Dongliang; Wang, Meiyan; Mou, Zehuai; Cheng, Jianhua; Yao, Changguang; Li, Shihui; Trifonov, Alexander A.; Lyubov, Dmitrii M.; Cui, Dongmei; Chemical Communications (Cambridge, United Kingdom) 51 (2015) 5063–5065; doi:10.1039/c4cc07262f

data_7116728
_publ_section_title
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 Neutral binuclear rare-earth metal complexes with four \m2-bridging hydrides
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   24
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              5063
_journal_page_last               5065
_journal_paper_doi               10.1039/c4cc07262f
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C121 H149 N6 O2 P4 Y2'
_chemical_formula_weight         2021.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 101.1010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5724(9)
_cell_length_b                   19.0815(10)
_cell_length_c                   33.6472(16)
_cell_measurement_temperature    295(2)
_cell_volume                     11701.1(10)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_av_unetI/netI     0.1403
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            59249
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.117
_exptl_absorpt_coefficient_mu    1.091
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       block
_exptl_crystal_F_000             4284
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.489
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1203
_refine_ls_number_reflns         20646
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.0774
_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^)+(0.1443P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11463
_reflns_number_total             20646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7116723
_cod_data_source_file            c4cc07262f2-1c.cif
_cod_data_source_block           3-Y
_cod_database_code               7116728
_shelx_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.899
_shelxl_version_number           2013-2
_shelx_res_checksum              73948
_shelx_hkl_checksum              36022