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#$Date: 2019-11-25 09:52:44 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/00/4130045.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4130045
loop_
_publ_author_name
'Gary, Dylan C.'
'Flowers, Sarah E.'
'Kaminsky, Werner'
'Petrone, Alessio'
'Li, Xiaosong'
'Cossairt, Brandi M.'
_publ_section_title
;
 Single-Crystal and Electronic Structure of a 1.3 nm Indium Phosphide
 Nanocluster.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1510
_journal_page_last               1513
_journal_paper_doi               10.1021/jacs.5b13214
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C408 H357 In37 O102 P20'
_chemical_formula_sum            'C408 H357 In37 O102 P20'
_chemical_formula_weight         11759.65
_chemical_name_common            dg_03
_chemical_name_systematic        dg_03_0m
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                94.394(3)
_cell_angle_beta                 91.966(3)
_cell_angle_gamma                115.651(2)
_cell_formula_units_Z            2
_cell_length_a                   24.2059(13)
_cell_length_b                   25.0500(11)
_cell_length_c                   42.7930(19)
_cell_measurement_reflns_used    2517
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     23256(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            382918
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.383
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             11468
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_platon_squeeze_details
;
;
_refine_diff_density_max         4.011
_refine_diff_density_min         -1.679
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5798
_refine_ls_number_reflns         84779
_refine_ls_number_restraints     58044
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1790
_refine_ls_R_factor_gt           0.1109
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2992
_refine_ls_wR_factor_ref         0.3499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                43093
_reflns_number_total             84779
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b13214_si_002.cif
_cod_data_source_block           dg_03
_cod_database_code               4130045
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.595
_shelx_estimated_absorpt_t_max   0.722
