1-(2,4-Dinitrophenyl)-5-ferrocenyl-3-methyl-1<i>H</i>-pyrazole
Stalin Elanchezhian, V.; Kandaswamy, M.; Ponnuswamy, M. N.; Acta Crystallographica Section E 64 (2008) m265–m265; doi:10.1107/S1600536807067384

data_2217506
_publ_section_title
;
 1-(2,4-Dinitrophenyl)-5-ferrocenyl-3-methyl-1<i>H</i>-pyrazole
;
_journal_coeditor_code           GK2122
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m265
_journal_page_last               m265
_journal_paper_doi               10.1107/S1600536807067384
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe (C5 H5) (C15 H11 N4 O4)]'
_chemical_formula_moiety         'C20 H16 Fe N4 O4'
_chemical_formula_sum            'C20 H16 Fe N4 O4'
_chemical_formula_weight         432.22
_chemical_name_systematic
;
1-(2,4-Dinitrophenyl)-5-ferrocenyl-3-methyl-1H-pyrazole
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.8220(10)
_cell_angle_beta                 93.0610(10)
_cell_angle_gamma                98.822(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1073(2)
_cell_length_b                   11.5339(3)
_cell_length_c                   11.7575(3)
_cell_measurement_reflns_used    2637
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.23
_cell_volume                     920.76(4)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PARST (Nardelli,1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII Kappa'
_diffrn_measurement_method       '\w and \f'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24588
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.48
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.8824
_exptl_absorpt_correction_T_min  0.8146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         6096
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+0.1435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                4741
_reflns_number_total             6096
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2122.cif
_cod_data_source_block           I
_cod_database_code               2217506
_cod_database_fobs_code          2217506