5-Chloro-2-ferrocenylbenzo[<i>d</i>]oxazole
Sánchez-García, Jessica J.; Flores-Alamo, Marcos; Martínez-Falcón, Ezequiel; Klimova, Elena I.; IUCrData 4 (2019) x191096–; doi:10.1107/S2414314619010964

data_1552238
_publ_section_title
;
 5-Chloro-2-ferrocenylbenzo[<i>d</i>]oxazole
;
_journal_coeditor_code           VM4041
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x191096
_journal_paper_doi               10.1107/S2414314619010964
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          '[Fe (C5 H5) (C12 H7 Cl N O)]'
_chemical_formula_sum            'C17 H12 Cl Fe N O'
_chemical_formula_weight         337.58
_chemical_name_systematic
;
5-Chloro-2-ferrocenylbenzo[<i>d</i>]oxazole
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.217(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.7854(7)
_cell_length_b                   9.2974(11)
_cell_length_c                   12.6443(12)
_cell_measurement_reflns_used    1067
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      4.138
_cell_volume                     678.29(13)
_computing_cell_refinement
;
CrysAlis PRO; Agilent, 2013
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2013)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Agilent, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3384
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         3.531
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Agilent,  2013)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.494
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 562 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2001
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                1782
_reflns_number_total             2001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4041sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1552238
_shelx_estimated_absorpt_t_min   0.799
_shelx_estimated_absorpt_t_max   0.955
_shelx_hkl_checksum              31258
_shelx_res_checksum              35926
_cod_database_fobs_code 1552238