Enantioselective recognition of α-amino acid derivatives with a cis-tetrahydrobenzoxanthene receptorElectronic supplementary information (ESI) available: binding data. See http://www.rsc.org/suppdata/p2/b2/b203054c/
Oliva, Ana I.; Simón, Luis; Hernández, José V.; Muñiz, Francisco M.; Lithgow, Anna; Jiménez, Alicia; Morán, Joaquín R.; Journal of the Chemical Society, Perkin Transactions 2  (2002) 1050–; doi:10.1039/b203054c

data_7204421
_publ_section_title
;
 Enantioselective recognition of \a-amino acid derivatives with a
 cis-tetrahydrobenzoxanthene receptorElectronic supplementary
 information (ESI) available: binding data. See
 http://www.rsc.org/suppdata/p2/b2/b203054c/
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1050
_journal_paper_doi               10.1039/b203054c
_journal_year                    2002
_chemical_formula_sum            'C37 H47 Cl N2 O7'
_chemical_formula_weight         667.22
_chemical_name_systematic
; 
? 
;
_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                 111.980(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   16.0120(10)
_cell_length_b                   12.4010(10)
_cell_length_c                   19.4940(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3589.5(5)
_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           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1412
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6113
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.345
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1424
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.0018(4)
_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   0.987
_refine_ls_goodness_of_fit_obs   1.479
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_restrained_S_obs      1.479
_refine_ls_R_factor_all          0.2239
_refine_ls_R_factor_obs          0.1196
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w==1/[\s^2^(Fo^2^)+(0.1814P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3707
_refine_ls_wR_factor_obs         0.3122
_reflns_number_observed          2091
_reflns_number_total             6113
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b203054c.txt
_cod_data_source_block           qui1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w==1/[\s^2^(Fo^2^)+(0.1814P)^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^)+(0.1814P)^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_original_cell_volume        3589.5(4)
_cod_database_code               7204421