Huffman, John C.;   () –; doi:

data_5000375
_chemical_formula_sum            'C18 H19 Br O4'
_chemical_formula_weight         379.24
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.362(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.881(5)
_cell_length_b                   18.239(19)
_cell_length_c                   26.509(28)
_cell_measurement_temperature    293(2)
_cell_volume                     3312.4(55)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.3263
_diffrn_reflns_av_sigmaI/netI    0.4990
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7247
_diffrn_reflns_theta_max         19.99
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    2.499
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_F_000             1552
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0014(6)
_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   0.988
_refine_ls_goodness_of_fit_obs   1.380
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3013
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      0.979
_refine_ls_restrained_S_obs      1.326
_refine_ls_R_factor_all          0.3458
_refine_ls_R_factor_obs          0.1512
_refine_ls_shift/esd_max         0.405
_refine_ls_shift/esd_mean        0.061
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2858
_refine_ls_wR_factor_obs         0.2110
_reflns_number_observed          938
_reflns_number_total             3013
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.0000P] 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^)+(0.0690P)^2^+0.0000P] 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               5000375