Crystallographic Characterization of Y2C2n (2n = 82, 88-94): Direct Y-Y Bonding and Cage-Dependent Cluster Evolution
Pan, Changwang; Shen, Wangqiang; Yang, Le; Bao, Lipiao; Wei, Zhan; Jin, Peng; Fang, Hongyun; Xie, Yun-Peng; Akasaka, Takeshi; Lu, Xing; Chemical Science  (2019) –; doi:10.1039/C9SC00941H

data_1550795
_publ_section_title
;
 Crystallographic Characterization of Y2C2n (2n = 82, 88-94): Direct Y-Y
 Bonding and Cage-Dependent Cluster Evolution
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00941H
_journal_year                    2019
_chemical_formula_sum            'C128.52 H54.22 N4 Ni S0.59 Y2'
_chemical_formula_weight         1909.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-12-18 deposited with the CCDC.    2019-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.3744(9)
_cell_length_b                   15.1207(6)
_cell_length_c                   19.8806(8)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.077
_cell_measurement_theta_min      2.950
_cell_volume                     7606.2(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD ADSC q315'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47512
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        29.730
_diffrn_reflns_theta_max         30.675
_diffrn_reflns_theta_min         2.951
_diffrn_source                   'SSRF, Beamline B17U'
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       block
_exptl_crystal_F_000             3875
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.7462
_exptl_transmission_factor_min   0.4818
_refine_diff_density_max         2.045
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         7564
_refine_ls_number_restraints     5260
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.1156
_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^)+(0.1247P)^2^+87.7785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2949
_refine_ls_wR_factor_ref         0.2991
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6476
_reflns_number_total             7564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc00941h2.cif
_cod_data_source_block           Y2CsC82
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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_database_code               1550795
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.918
_shelx_estimated_absorpt_t_max   0.938
_shelx_res_checksum              6654