The crystal structure of (4-nitrophenyl) (5-ferrocenyl-3-(trifluoromethyl)-1H-pyrazol-1-yl) methanone, C21H12F3FeN3O3
Guo, Ying; Ruan, Ban-Feng; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 917–918; doi:10.1515/ncrs-2018-0102

data_8106346
_publ_section_title
;
 The crystal structure of (4-nitrophenyl)
 (5-ferrocenyl-3-(trifluoromethyl)-1H-pyrazol-1-yl) methanone,
 C21H12F3FeN3O3
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              917
_journal_page_last               918
_journal_paper_doi               10.1515/ncrs-2018-0102
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C21 H14 F3 Fe N3 O3'
_chemical_formula_weight         469.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_cell_angle_alpha                76.357(10)
_cell_angle_beta                 84.998(10)
_cell_angle_gamma                76.989(10)
_cell_formula_units_Z            2
_cell_length_a                   7.961(3)
_cell_length_b                   11.136(4)
_cell_length_c                   11.588(4)
_cell_measurement_reflns_used    3476
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.259
_cell_measurement_theta_min      2.330
_cell_volume                     972.1(6)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9817
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         1.925
_exptl_absorpt_coefficient_mu    0.833
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3821
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+0.5675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1304
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2643
_reflns_number_total             3821
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0102_suppl.cif
_cod_data_source_block           6
_cod_database_code               8106346
_shelx_res_checksum              44711
_shelx_hkl_checksum              93209