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_1550796
_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            'C136 H56 N4 Ni Y2'
_chemical_formula_weight         1982.37
_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-2014/7
_audit_update_record
;
2017-01-19 deposited with the CCDC.    2019-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.976(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.4570(19)
_cell_length_b                   14.3210(12)
_cell_length_c                   18.5441(18)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.6845
_cell_measurement_theta_min      2.4635
_cell_volume                     6214.5(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD MX300-HE'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6525
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_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            51562
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        23.048
_diffrn_reflns_theta_max         25.080
_diffrn_reflns_theta_min         1.011
_diffrn_source                   'SSRF, Beamline B17B'
_exptl_absorpt_coefficient_mu    1.826
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_description       block
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.737
_refine_diff_density_min         -1.951
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1070
_refine_ls_number_reflns         7383
_refine_ls_number_restraints     875
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.1054
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1976P)^2^+35.7548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3037
_refine_ls_wR_factor_ref         0.3224
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5795
_reflns_number_total             7383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc00941h2.cif
_cod_data_source_block           Y2C2C86-15
_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               1550796
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.638
_shelx_estimated_absorpt_t_max   0.784
_shelx_res_checksum              7076