Multipolar model and Hirshfeld atom refinement of tetraaquabis(hydrogenmaleato)iron(II).
Ferreira Guimarães, Hellen; Lages Rodrigues, Bernardo; Acta crystallographica Section B, Structural science, crystal engineering and materials 81 (2025) –; doi:10.1107/S2052520625003403

data_2312834
_publ_section_title
;
 Multipolar model and Hirshfeld atom refinement of
 tetraaquabis(hydrogenmaleato)iron(II).
;
_journal_coeditor_code           WOZ5002SUP1
_journal_issue                   3
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520625003403
_journal_volume                  81
_journal_year                    2025
_chemical_formula_moiety         'C8  H14 Fe O12'
_chemical_formula_sum            'C8 H14 Fe O12'
_chemical_formula_weight         358.04
_chemical_name_systematic        bis-(hydrogenmaleate)tetraaquairon(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '10-Feb-25 T09:39:15-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                108.9070(10)
_cell_angle_beta                 105.4980(10)
_cell_angle_gamma                92.3100(10)
_cell_formula_units_Z            1
_cell_length_a                   5.20660(10)
_cell_length_b                   7.32640(10)
_cell_length_c                   9.24750(10)
_cell_measurement_reflns_used    13896
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      79.0550
_cell_measurement_theta_min      2.4250
_cell_volume                     318.455(9)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9906
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            174906
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         79.60
_diffrn_reflns_theta_min         2.44
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             184.538
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.05
_refine_ls_extinction_coef       0.042(6)
_refine_ls_extinction_expression
;
        Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   1.409
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         13896
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.016
_refine_ls_R_factor_gt           0.016
_refine_ls_shift/su_max          0.03305
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.045
_reflns_number_gt                13721
_reflns_number_total             14021
_cod_data_source_file            woz5002.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C8  H14 Fe O12'
_cod_database_code               2312834