Ethyl 2-{1,3-bis[(6-chloro-3-pyridyl)methyl]imidazolidin-2-ylidene}-2-cyanoacetate ethanol solvate
Man-Man Tian; Zai-Gang Luo; De-Qing Shi; Acta Crystallographica Section E 62 (2006) o1866–o1867; doi:10.1107/S1600536806012840

data_2209001
_publ_section_title
;
 Ethyl
 2-{1,3-bis[(6-chloro-3-pyridyl)methyl]imidazolidin-2-ylidene}-2-cyanoacetate
 ethanol solvate
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_journal_coeditor_code           SJ2037
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1866
_journal_page_last               o1867
_journal_paper_doi               10.1107/S1600536806012840
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H19 Cl2 N5 O2 , C2 H6 O'
_chemical_formula_moiety         'C20 H19 Cl2 N5 O2 , C2 H6 O'
_chemical_formula_sum            'C22 H25 Cl2 N5 O3'
_chemical_formula_weight         478.37
_chemical_melting_point          429.0(10)
_chemical_name_systematic
;
Ethyl 2-{1,3-bis[(6-chloro-3-pyridyl)methyl]imidazolidin-2-ylidene}-2-
cyanoacetate ethanol solvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.5730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6424(10)
_cell_length_b                   18.1817(15)
_cell_length_c                   11.9659(10)
_cell_measurement_reflns_used    8429
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.21
_cell_volume                     2321.6(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001'
_computing_data_collection       'SMART, (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26922
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.467
_refine_ls_extinction_coef       0.0100(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5526
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.098P)^2^+0.0282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1665
_reflns_number_gt                4039
_reflns_number_total             5526
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2037.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209001
_cod_database_fobs_code          2209001