(1<i>S</i>,2<i>S</i>,5<i>R</i>,6<i>S</i>)-(+)-6-Carbanilino-1,5-dimethyltricyclo[3.2.0.0^2,6^]heptane
Jong, Ting-Ting; Jean, Meei-Yueh; Lu, Ta-Jung; Acta Crystallographica Section C 50 (1994) 1359–1362; doi:10.1107/S0108270193012703

data_2009966
_publ_section_title
(1<i>S</i>,2<i>S</i>,5<i>R</i>,6<i>S</i>)-(+)-6-Carbanilino-1,5-dimethyltricyclo[3.2.0.0^2,6^]heptane
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1359
_journal_page_last               1362
_journal_paper_doi               10.1107/S0108270193012703
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C16 H19 N O'
_chemical_formula_weight         241.34
_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            12
_cell_length_a                   12.454(3)
_cell_length_b                   13.106(4)
_cell_length_c                   26.755(8)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.5
_cell_volume                     4367(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3273
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.22
_refine_ls_goodness_of_fit_obs   1.92
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     487
_refine_ls_number_reflns         1726
_refine_ls_R_factor_obs          0.0634
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0674
_reflns_number_observed          1726
_reflns_number_total             3250
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            hl1036.cif
_cod_data_source_block           hl1036a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0005F^2^]' 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^(F) +
0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C16 H19 N1 O1'
_cod_database_code               2009966