1-[(<i>Z</i>)-3-Ferrocenyl-1-(4-fluorophenyl)-1-methoxyprop-2-en-2-yl]-1<i>H</i>-1,2,4-triazole
Liu, Jian-Bing; Dai, Hong; Li, Li-Chun; Tao, Wei-Feng; Fang, Jian-Xin; Acta Crystallographica Section E 61 (2005) m2166–m2168; doi:10.1107/S1600536805030898

data_2207015
_publ_section_title
1-[(<i>Z</i>)-3-Ferrocenyl-1-(4-fluorophenyl)-1-methoxyprop-2-en-2-yl]-1<i>H</i>-1,2,4-triazole
_journal_coeditor_code           LH6508
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2166
_journal_page_last               m2168
_journal_paper_doi               10.1107/S1600536805030898
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Fe (C5 H5) (C17 H15 F N3 O)]'
_chemical_formula_moiety         'C22 H20 F Fe N3 O'
_chemical_formula_sum            'C22 H20 F Fe N3 O'
_chemical_formula_weight         417.26
_chemical_name_systematic
;
1-[(Z)-3-Ferrocenyl-1-(4-fluorophenyl)-1-methoxyprop-2-en-2-yl]-
1H-1,2,4-triazole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.554(4)
_cell_angle_beta                 110.267(4)
_cell_angle_gamma                115.736(4)
_cell_formula_units_Z            2
_cell_length_a                   10.116(2)
_cell_length_b                   11.045(3)
_cell_length_c                   11.239(3)
_cell_measurement_reflns_used    1579
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.83
_cell_measurement_theta_min      2.23
_cell_volume                     975.0(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4998
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0447P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                2445
_reflns_number_total             3417
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            lh6508.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2207015
_cod_database_fobs_code          2207015