(+)-2,2'-(1,1'-Binaphthyl)phosphate salt of methyl (11<i>R</i>)-11-{[2-(4-benzylpiperidino)ethyl]thio}-6,11-dihydrodibenz[<i>b</i>,<i>e</i>]oxepin-2-carboxylate
Hirayama, N.; Sugaya, T.; Tomioka, S.; Ohshima, E.; Obase, H.; Acta Crystallographica Section C 49 (1993) 600–602; doi:10.1107/S0108270192009090

data_2001910
_publ_section_title
;(+)-2,2'-(1,1'-Binaphthyl)phosphate salt of methyl
 (11<i>R</i>)-11-{[2-(4-benzylpiperidino)ethyl]thio}-6,11-dihydrodibenz[<i>b</i>,<i>e</i>]oxepin-2-carboxylate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              600
_journal_page_last               602
_journal_paper_doi               10.1107/S0108270192009090
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C51 H48 N O8 P S'
_chemical_formula_weight         866.0
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.465(2)
_cell_length_b                   30.163(3)
_cell_length_c                   9.0610(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      43
_cell_measurement_theta_min      31
_cell_volume                     4500.0(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4750
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        0.007
_diffrn_standards_interval_time  83.33
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.49
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_density_meas      1.29
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.52(6)
_refine_diff_density_min         -0.11(6)
_refine_ls_extinction_coef       3.0E-7
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   2.40
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     550
_refine_ls_number_reflns         4121
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[(I~o~)^2^+(0.04I~o~)^2^]^1/2^/LP'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.085
_reflns_number_observed          4121
_reflns_number_total             4656
_reflns_observed_criterion       |F~o~|>3.0\s(|F~o~|)
_cod_data_source_file            as1015.cif
_cod_data_source_block           as1015_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
4F~o~^2^/[(I~o~)^2^+(0.04I~o~)^2^]^1/2^/LP' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 4F~o~^2^/[(I~o~)^2^+(0.04I~o~)^2^]^1/2^/LP'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4500.0(10)
_cod_original_formula_sum        'C51 H48 N1 O8 P1 S1'
_cod_database_code               2001910