Stability of a Minimalist, Aromatic Cluster in Aqueous Mixtures of Fluoro Alcohol
Hormuzd R. Mulla; Arthur Cammers-Goodwin; Journal of the American Chemical Society 122 (2000) 738–739; doi:10.1021/ja993363b

data_4115902
_publ_section_title
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 Stability of a Minimalist, Aromatic Cluster in Aqueous Mixtures of Fluoro
 Alcohol
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              738
_journal_page_last               739
_journal_paper_doi               10.1021/ja993363b
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C30 H28 Br2 N2 O'
_chemical_formula_weight         592.36
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.729(4)
_cell_length_b                   11.758(2)
_cell_length_c                   12.061(2)
_cell_measurement_reflns_used    22181
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      3.80
_cell_volume                     2654.8(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10883
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    3.079
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.110
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.110
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_obs          0.0430
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+2.2982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0982
_refine_ls_wR_factor_obs         0.0900
_reflns_number_observed          4784
_reflns_number_total             6161
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja993363b_1.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+2.2982P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+2.2982P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4115902