Diethyl 3-Piperidino-2,7-cycloheptadiene-1,2-dicarboxylate
Özbey, S.; Temel, A.; Tunouglu, N.; Uludaug, N.; Acta Crystallographica Section C 52 (1996) 2890–2891; doi:10.1107/S0108270196008189

data_2005562
_publ_section_title
;
 Diethyl 3-Piperidino-2,7-cycloheptadiene-1,2-dicarboxylate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2890
_journal_page_last               2891
_journal_paper_doi               10.1107/S0108270196008189
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C18 H27 N O4'
_chemical_formula_weight         321.416
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 108.24(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.274(1)
_cell_length_b                   8.086(1)
_cell_length_c                   19.097(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      8
_cell_volume                     1800.1(3)
_computing_data_collection
;
CAD-4 EXPRESS (Enraf-Nonius, 1993)
;
_computing_data_reduction
;
MolEN (Fair, 1990)
;
_computing_molecular_graphics
;
 ORTEP (Johnson, 1965) in MolEN
;
_computing_publication_material
;
MolEN
;
_computing_structure_refinement
;
LSFM in MolEN
;
_computing_structure_solution
;
MolEN
;
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5509
_diffrn_reflns_theta_max         23.2
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.22
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2657
_refine_ls_R_factor_obs          0.0425
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^) + (0.04F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0433
_reflns_number_observed          2657
_reflns_number_total             4655
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ab1385.cif
_cod_data_source_block           cycloheptadiene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w = 1/[\s^2^(F~o~^2^) + (0.04F~o~^2^)^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~o~^2^) + (0.04F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005562