Crystal structure of 1-ferrocenyl-2-(4-nitrophenyl)ethyne
Delgado Rivera, Sara M.; González Espiet, Jean C.; Dones, Jesús M.; Henríquez López, Sebastián A.; Guadalupe, Ana R.; Piñero Cruz, Dalice M.; Montes González, Ingrid; Acta Crystallographica Section E 76 (2020) 1403–1406; doi:10.1107/S2056989020010336

data_2243521
_publ_section_title
;
 Crystal structure of 1-ferrocenyl-2-(4-nitrophenyl)ethyne
;
_journal_coeditor_code           DJ2003
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1403
_journal_page_last               1406
_journal_paper_doi               10.1107/S2056989020010336
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Fe (C5 H5)2 (C8 N O2)]'
_chemical_formula_moiety         'C18 H13 Fe N O2'
_chemical_formula_sum            'C18 H13 Fe N O2'
_chemical_formula_weight         331.14
_chemical_name_systematic
;
1-Ferrocenyl-2-(4-nitrophenyl)ethyne
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.2020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.95730(10)
_cell_length_b                   29.3810(3)
_cell_length_c                   8.06640(10)
_cell_measurement_reflns_used    12369
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.8130
_cell_measurement_theta_min      2.9840
_cell_volume                     1389.55(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.894
_diffrn_reflns_theta_min         3.008
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.753
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.374
_refine_ls_extinction_coef       0.00060(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.6401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                2410
_reflns_number_total             2567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2003sup1.cif
_cod_data_source_block           I
_cod_database_code               2243521
_shelx_estimated_absorpt_t_min   0.279
_shelx_estimated_absorpt_t_max   0.732
_shelx_hkl_checksum              12806
_shelx_res_checksum              89656
_cod_database_fobs_code 2243521