The crystal structure of (5-methyl-1,2,4-oxadiazol-3-yl)ferrocene, C13H12FeN2O
Škoch, Karel; Císařová, Ivana; Štěpnička, Petr; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 693–695; doi:10.1515/ncrs-2017-0015

data_8106645
_publ_section_title
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 The crystal structure of (5-methyl-1,2,4-oxadiazol-3-yl)ferrocene,
 C13H12FeN2O
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              693
_journal_page_last               695
_journal_paper_doi               10.1515/ncrs-2017-0015
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C13 H12 Fe N2 O'
_chemical_formula_sum            'C13 H12 Fe N2 O'
_chemical_formula_weight         268.10
_chemical_name_systematic
; 
(5-Methyl-1,2,4-oxadiazol-3-yl)ferrocene 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0762(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9035(2)
_cell_length_b                   20.7111(6)
_cell_length_c                   9.1403(3)
_cell_measurement_reflns_used    3935
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.97
_cell_volume                     1117.57(6)
_computing_cell_refinement       'SAINT V8.34A [4]'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3 [3]'
_computing_data_reduction        'SAINT V8.34A [4]'
_computing_molecular_graphics    'PLATON [5]'
_computing_publication_material  'SHELXL-97 [1] and PLATON [5]'
_computing_structure_refinement  'SHELXL-97 [1]'
_computing_structure_solution    'SHELXS-97 [1]'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans to fill the Evald sphere'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8213
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.8545
_exptl_absorpt_correction_T_min  0.4665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.) [2]'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 <i>w</i> = 1/[\s^2^(F~o~^2^)+(0.0249P)^2^+0.7617P],
 where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                2190
_reflns_number_total             2542
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0015_suppl.cif
_cod_data_source_block           ks327
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106645