C157H115F15Gd4N72O39S6
Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.; Crystal Structure Report Archive  (2005) 1062–; doi:

data_1519747
_publ_section_title
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 C157H115F15Gd4N72O39S6
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1062
_journal_year                    2005
_chemical_formula_sum            'C157 H115 F15 Gd4 N72 O39 S6'
_chemical_formula_weight         4740.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.111(18)
_cell_angle_beta                 78.093(14)
_cell_angle_gamma                78.667(14)
_cell_formula_units_Z            2
_cell_length_a                   16.414(2)
_cell_length_b                   17.763(5)
_cell_length_c                   39.364(9)
_cell_measurement_reflns_used    28977
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     11007(4)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_sigmaI/netI    0.1401
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            180653
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  0.9004
_exptl_absorpt_correction_T_min  0.7393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blade
_exptl_crystal_F_000             4720
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.749
_refine_diff_density_min         -1.640
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2638
_refine_ls_number_reflns         46611
_refine_ls_number_restraints     4599
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.2095
_refine_ls_R_factor_gt           0.1232
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3229
_refine_ls_wR_factor_ref         0.3694
_reflns_number_gt                21382
_reflns_number_total             46611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-1062.cif
_cod_data_source_block           04src0380sq
_cod_depositor_comments
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Citation :
Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2005) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1062)

More at:
http://ecrystals.chem.soton.ac.uk/1062/
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_cod_original_cell_volume        11008(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519747