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_7116955
_publ_section_title
;
 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            'C108 H112 N6 P4 Y2'
_chemical_formula_weight         1794.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_Hall           'I 2 2'
_space_group_name_H-M_alt        'I 2 2 2'
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-08-19 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1802(19)
_cell_length_b                   18.730(3)
_cell_length_c                   19.619(2)
_cell_measurement_reflns_used    825
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15.38
_cell_measurement_theta_min      2.81
_cell_volume                     4843.2(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1304
_diffrn_reflns_av_unetI/netI     0.1556
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14471
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.065
_diffrn_reflns_theta_min         1.503
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.023
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.484
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.2187
_refine_ls_R_factor_gt           0.1346
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.1411P)^2^+50.1970P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2963
_refine_ls_wR_factor_ref         0.3451
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2339
_reflns_number_total             4294
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7116725
_cod_data_source_file            c4cc07262f2.cif
_cod_data_source_block           shelx
_cod_database_code               7116955
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2013-2
_shelx_res_checksum              36236
_shelx_hkl_checksum              11088