Experimental and theoretical investigation of topological and energetic characteristics of Sb complexes reversibly binding molecular oxygen.
Fukin, Georgy K.; Baranov, Evgenii V.; Jelsch, Christian; Guillot, Benoît; Poddel'sky, Andrey I.; Cherkasov, Vladimir K.; Abakumov, Gleb A.; The journal of physical chemistry. A 115 (2011) 8271–8281; doi:10.1021/jp201833w

data_1501700
_publ_section_title
;
 Experimental and theoretical investigation of topological and energetic
 characteristics of Sb complexes reversibly binding molecular oxygen.
;
_journal_issue                   29
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              8271
_journal_page_last               8281
_journal_paper_doi               10.1021/jp201833w
_journal_volume                  115
_journal_year                    2011
_chemical_formula_sum            'C37 H45 N2 O3 Sb'
_chemical_formula_weight         687.50
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.56
_cell_angle_beta                 82.17
_cell_angle_gamma                68.61
_cell_formula_units_Z            2
_cell_length_a                   10.0526(2)
_cell_length_b                   11.8361(3)
_cell_length_c                   14.5638(3)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52
_cell_measurement_theta_min      2
_cell_volume                     1597.88(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            320356
_diffrn_reflns_theta_full        53.91
_diffrn_reflns_theta_max         53.91
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.8331
_exptl_absorpt_correction_T_min  0.7673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            parallepiped
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.718
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         38275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+0.2461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                35744
_reflns_number_total             38275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp201833w_si_002.cif
_cod_data_source_block           sbedm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1597.91(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1501700