Enthalpy vs Entropy Driven Complexation of Homoallylic Alcohols by Rh(I) Complexes.
Kang, Sung Ok; Lynch, Vincent M.; Day, Victor W.; Anslyn, Eric V.; Organometallics 30 (2011) 6233–6240; doi:10.1021/om200793p

data_4065437
_publ_section_title
;
 Enthalpy vs Entropy Driven Complexation of Homoallylic Alcohols by Rh(I)
 Complexes.
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6233
_journal_page_last               6240
_journal_paper_doi               10.1021/om200793p
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C12 H18 B F4 N2 Rh'
_chemical_formula_weight         380.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.466(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            20
_cell_length_a                   10.3051(5)
_cell_length_b                   20.6989(9)
_cell_length_c                   34.9514(15)
_cell_measurement_reflns_used    9642
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.91
_cell_measurement_theta_min      4.27
_cell_volume                     7374.0(6)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            81657
_diffrn_reflns_theta_full        69.12
_diffrn_reflns_theta_max         69.12
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    9.702
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.5630
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular parallelepiped'
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.936
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         12944
_refine_ls_number_restraints     570
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0710P)^2^+12.0766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                5680
_reflns_number_total             12944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200793p_si_002.cif
_cod_data_source_block           q17b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

 Adding full bibliography for 4065437.cif.
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4065437