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#$Date: 2019-11-25 18:15:14 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/12/4131258.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_4131258
loop_
_publ_author_name
'Liu, Shuo'
'Eberhart, Michael S.'
'Norton, Jack R.'
'Yin, Xiaodong'
'Neary, Michelle C.'
'Paley, Daniel W.'
_publ_section_title
;
 Cationic Copper Hydride Clusters Arising from Oxidation of
 (Ph₃P)₆Cu₆H₆.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7685
_journal_page_last               7688
_journal_paper_doi               10.1021/jacs.7b02183
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C126 H111 Cu7 P7, C24 B F20, 4(C4 H8 O)'
_chemical_formula_sum            'C166 H143 B Cu7 F20 O4 P7'
_chemical_formula_weight         3254.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.094(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.193(4)
_cell_length_b                   16.401(3)
_cell_length_c                   46.871(9)
_cell_measurement_reflns_used    9743
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.24
_cell_volume                     13976(5)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1384
_diffrn_reflns_av_unetI/netI     0.1312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            228212
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.635
_diffrn_reflns_theta_min         1.315
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6456
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       needle
_exptl_crystal_F_000             6656
_exptl_crystal_size_max          1.150
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
The unit cell contains 16 THF molecules which have been treated as a diffuse 
contribution to the overall scattering without specific atom positions by 
SQUEEZE/PLATON.
See: (a) A.L.Spek (2005) PLATON, A Multipurpose Crystallographic Tool, 
Utrecht University, Utrecht, The Netherlands.
(b) A.L.Spek, J.Appl.Cryst. 2003, 36, 7-13.
;
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1690
_refine_ls_number_reflns         42947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21674
_reflns_number_total             42947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b02183_si_002.cif
_cod_data_source_block           cu7h6p-sr
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4131258
_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   0.337
_shelx_estimated_absorpt_t_max   0.976
