Facile Construction of Yttrium Pentasulfides from Yttrium Alkyl Precursors: Synthesis, Mechanism, and Reactivity.
Zhang, Fangjun; Zhang, Jie; Zhou, Xigeng; Inorganic chemistry 56 (2017) 2070–2077; doi:10.1021/acs.inorgchem.6b02747

data_4345333
_publ_section_title
;
 Facile Construction of Yttrium Pentasulfides from Yttrium Alkyl
 Precursors: Synthesis, Mechanism, and Reactivity.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2070
_journal_page_last               2077
_journal_paper_doi               10.1021/acs.inorgchem.6b02747
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C19 H30 B N6 O S5 Y'
_chemical_formula_weight         618.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.392(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.497(8)
_cell_length_b                   8.129(4)
_cell_length_c                   19.778(9)
_cell_measurement_reflns_used    2779
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.59
_cell_measurement_theta_min      2.42
_cell_volume                     2708(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16446
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.563
_exptl_absorpt_correction_T_max  0.8826
_exptl_absorpt_correction_T_min  0.5136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.910
_refine_diff_density_min         -1.008
_refine_diff_density_rms         '0.197 Complex 2'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5046
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1716P)^2^+1.5324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2520
_reflns_number_gt                3549
_reflns_number_total             5046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02747_si_003.cif
_cod_data_source_block           mo_50501b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2709(2)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4345333