2-Amino-4-ferrocenyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile monohydrate
Nyapola, Carren; Juma, David O.; Zamisa, Sizwe J.; Njogu, Eric M.; Omondi, Bernard; IUCrData 10 (2025) x250468–; doi:10.1107/S2414314625004687

data_1574768
_publ_section_title
;
 2-Amino-4-ferrocenyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
 monohydrate
;
_journal_coeditor_code           ZL4082
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x250468
_journal_paper_doi               10.1107/S2414314625004687
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          '[Fe (C5 H5) (C15 H13 N2 O2)], H2 O'
_chemical_formula_moiety         'C20 H18 Fe N2 O2, H2 O'
_chemical_formula_sum            'C20 H20 Fe N2 O3'
_chemical_formula_weight         392.23
_chemical_name_systematic
;
2-Amino-4-ferrocenyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile
monohydrate
;
_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   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_cell_angle_alpha                65.358(3)
_cell_angle_beta                 66.714(2)
_cell_angle_gamma                81.236(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2440(4)
_cell_length_b                   10.3415(4)
_cell_length_c                   11.0093(5)
_cell_measurement_reflns_used    6839
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.40
_cell_volume                     878.59(7)
_computing_cell_refinement
;
SAINT V7.68A (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT V7.68A (Bruker, 2009)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution    '<i>SHELXT2018/2</i> (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11443
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         2.167
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3810
_refine_ls_number_restraints     244
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.1516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1051
_reflns_number_gt                3248
_reflns_number_total             3810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4082.cif
_cod_data_source_block           I
_cod_database_code               1574768
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.909
_shelx_hkl_checksum              32812
_shelx_res_checksum              28135