A one-pot diastereoselective self assembly of C-stereogenic copper(i) diphosphine clusters.
Yang, Xiang-Yuan; Li, Yongxin; Pullarkat, Sumod A.; Inorganic chemistry 53 (2014) 10232–10239; doi:10.1021/ic501233w

data_4341120
_publ_section_title
;
 A one-pot diastereoselective self assembly of C-stereogenic copper(i)
 diphosphine clusters.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10232
_journal_page_last               10239
_journal_paper_doi               10.1021/ic501233w
_journal_volume                  53
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'C142 H152 Cl38 Cu6 O24 P6'
_chemical_formula_weight         4156.80
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   29.118(3)
_cell_length_b                   29.118(3)
_cell_length_c                   16.8751(14)
_cell_measurement_reflns_used    5926
_cell_measurement_temperature    153.(2)
_cell_measurement_theta_max      20.7778
_cell_measurement_theta_min      2.7982
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_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'Bruker Apex2'
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_computing_molecular_graphics    'Bruker Apex2'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1246
_diffrn_reflns_av_sigmaI/netI    0.1455
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            77824
_diffrn_reflns_theta_full        29.68
_diffrn_reflns_theta_max         29.68
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6318
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.645
_refine_diff_density_min         -1.841
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         15493
_refine_ls_number_restraints     2470
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1236P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2272
_reflns_number_gt                8256
_reflns_number_total             15493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501233w_si_007.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4341116--4341121.cif.'
_cod_original_cell_volume        12390.8(18)
_cod_database_code               4341120