W(CO)3(Ph2PC2H4PPh2)(η(2)-Sc3N@Ih-C80/Sc3N@D5h-C80): regioselective synthesis and crystallographic characterization of air-stable mononuclear complexes of endohedral fullerenes.
Bao, Lipiao; Liu, Bin; Li, Xiaofang; Pan, Changwang; Xie, Yunpeng; Lu, Xing; Dalton transactions (Cambridge, England : 2003) 45 (2016) 11606–11610; doi:10.1039/c6dt00790b

data_7038931
_publ_section_title
;
 W(CO)3(Ph2PC2H4PPh2)(\h(2)-Sc3N@Ih-C80/Sc3N@D5h-C80): regioselective
 synthesis and crystallographic characterization of air-stable mononuclear
 complexes of endohedral fullerenes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11606
_journal_page_last               11610
_journal_paper_doi               10.1039/c6dt00790b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C109 H24 N O3 P2 Sc3 W, C S2'
_chemical_formula_sum            'C110 H24 N O3 P2 S2 Sc3 W'
_chemical_formula_weight         1852.09
_chemical_name_common            Sc3N@D5h-C80-W(CO)3(dppe)
_chemical_name_systematic        Sc3N@D5h-C80-W(CO)3(dppe)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-22 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.5360(10)
_cell_angle_beta                 98.0780(10)
_cell_angle_gamma                97.157(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2765(5)
_cell_length_b                   13.9075(6)
_cell_length_c                   20.3011(9)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.8665
_cell_measurement_theta_min      2.5725
_cell_volume                     3126.5(2)
_computing_cell_refinement       HKLSuite0.95SITE
_computing_data_collection       HKLSuite0.95SITE
_computing_data_reduction        HKLSuite0.95SITE
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL XT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.869
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'CCD ADSC unsupported-q315'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.869
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34033
_diffrn_reflns_point_group_measured_fraction_full 0.869
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        29.730
_diffrn_reflns_theta_max         30.042
_diffrn_reflns_theta_min         1.179
_diffrn_source                   'SSRF, Beamline B17U1'
_exptl_absorpt_coefficient_mu    3.445
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5396
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_description       block
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.475
_refine_diff_density_min         -2.003
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         9929
_refine_ls_number_restraints     1801
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0873
_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^)+(0.0824P)^2^+97.6267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9235
_reflns_number_total             9929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00790b2.cif
_cod_data_source_block           lb128
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038931--7038932.cif.
;
_cod_database_code               7038931
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.983
_exptl_absorpt_special_details   Scalepack
_shelx_res_checksum              57456