2-[3-(Pyrrolidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile
S. Selladurai; R. Chandrasekaran; L. Govindasamy; P. Murugan; V. T. Ramakrishnan; Acta Crystallographica Section C 55 (1999) 401–403; doi:10.1107/S0108270198009627

data_2008284
_publ_section_title
;
 2-[3-(Pyrrolidin-1-yl)cyclohex-2-en-1-ylidene]propanedinitrile
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              401
_journal_page_last               403
_journal_paper_doi               10.1107/S0108270198009627
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C13 H15 N3'
_chemical_formula_weight         213.28
_chemical_melting_point          225
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.0
_cell_angle_beta                 92.20(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.1180(10)
_cell_length_b                   20.8940(10)
_cell_length_c                   7.768(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      5
_cell_volume                     1154.4(3)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Frenz, 1989)'
_computing_data_reduction        SDP
_computing_molecular_graphics    ZORTEP
_computing_publication_material  'SHELXL93, PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2507
_diffrn_reflns_theta_max         75.53
_diffrn_reflns_theta_min         4.23
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.388
_refine_ls_extinction_coef       0.0258(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.994
_refine_ls_goodness_of_fit_obs   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_restrained_S_obs      1.013
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_obs          0.0590
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.4176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1881
_refine_ls_wR_factor_obs         0.1720
_reflns_number_observed          2193
_reflns_number_total             2341
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            os1029.cif
_cod_data_source_block           pyrr22
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.4176P] 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^)+(0.1000P)^2^+0.4176P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008284
_cod_database_fobs_code          2008284