How Bulky Is a Bulky Ligand: Energetic Consequences of Steric Constraint in Ligand-Directed Cluster Assembly and Disassembly
Xuan Jiang; John C. Bollinger; Dongwhan Lee; Journal of the American Chemical Society 127 (2005) 15678–15679; doi:10.1021/ja055225u

data_4112063
_publ_section_title
;
 How Bulky Is a Bulky Ligand: Energetic Consequences of Steric Constraint
 in Ligand-Directed Cluster Assembly and Disassembly
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15678
_journal_page_last               15679
_journal_paper_doi               10.1021/ja055225u
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C84 H76 Cu4 N8 O8, 4(C4 H8 O)'
_chemical_formula_sum            'C100 H108 Cu4 N8 O12'
_chemical_formula_weight         1868.10
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4347(8)
_cell_length_b                   32.551(3)
_cell_length_c                   28.940(2)
_cell_measurement_reflns_used    1010
_cell_measurement_temperature    129(2)
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      2.65
_cell_volume                     8887.7(13)
_computing_cell_refinement       'SAINT 6.45A (Bruker, 2003)'
_computing_data_collection       'SMART 5.630 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      129(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
'   0.30 degree frames measured for   3.17 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            165008
_diffrn_reflns_theta_full        35.06
_diffrn_reflns_theta_max         35.06
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  96
_diffrn_standards_number         624
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.8143
_exptl_absorpt_correction_T_min  0.4721
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Face-indexed absorption correction via XPREP 6.12 (Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       rod
_exptl_crystal_F_000             3904
_exptl_crystal_size_max          0.97
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         19655
_refine_ls_number_restraints     566
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
   [\s^2^(Fo^2^)+7.5Fo^2^+(0.045Fo^2^)^2^]^-1^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                12920
_reflns_number_total             19655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja055225usi20050801_051436.cif
_cod_data_source_block           05220
_cod_original_cell_volume        8887.6(13)
_cod_database_code               4112063