<i>cis</i>-1-Ferrocenyl-2-(2-nitrophenyl)ethylene
Todres, Z. V.; Yanovsky, A. I.; Ermekov, D. S.; Struchkov, Yu. T.; Acta Crystallographica Section C 49 (1993) 1352–1354; doi:10.1107/S0108270192013386

data_2001534
_publ_contact_author
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Dr. Alexander I. Yanovsky
Institute of Organoelement Compounds
28 Vavilov St.,
Moscow 117813
Russia
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_publ_section_title
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 <i>cis</i>-1-Ferrocenyl-2-(2-nitrophenyl)ethylene
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1352
_journal_page_last               1354
_journal_paper_doi               10.1107/S0108270192013386
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C18 H15 Fe N O2'
_chemical_formula_sum            'C18 H15 Fe N O2'
_chemical_formula_weight         333.16
_chemical_name_systematic
;
cis-1-Ferrocenyl-2-(2-nitrophenyl)ethylene
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.32(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.731(4)
_cell_length_b                   7.789(2)
_cell_length_c                   10.371(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     1503.9(6)
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXTL Plus (Sheldrick, 1989)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       \q/2\q
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4159
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.521
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.194
_refine_ls_goodness_of_fit_obs   1.233
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4016
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.302
_refine_ls_restrained_S_obs      1.254
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_obs          0.0657
_refine_ls_shift/esd_max         0.156
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0454P)^2^+2.0340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1597
_refine_ls_wR_factor_obs         0.1399
_reflns_number_observed          3389
_reflns_number_total             4042
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            vs1004.cif
_cod_data_source_block           fetod
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0454P)^2^+2.0340P] 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^)+(0.0454P)^2^+2.0340P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2001534