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_2312838
_publ_section_title
;
 Multipolar model and Hirshfeld atom refinement of
 tetraaquabis(hydrogenmaleato)iron(II).
;
_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 T16:05:05-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                108.8728(6)
_cell_angle_beta                 105.5716(6)
_cell_angle_gamma                92.2943(6)
_cell_formula_units_Z            1
_cell_length_a                   5.20542(4)
_cell_length_b                   7.32708(5)
_cell_length_c                   9.24798(6)
_cell_measurement_reflns_used    115310
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      78.7220
_cell_measurement_theta_min      2.4490
_cell_volume                     318.380(4)
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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         0.563
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         13286
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.02
_refine_ls_R_factor_gt           0.019
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.023
_cod_data_source_file            woz5002.cif
_cod_data_source_block           MM2
_cod_original_formula_sum        'C8  H14 Fe O12'
_cod_database_code               2312838
_oxdiff_exptl_absorpt_empirical_full_min 0.699
_oxdiff_exptl_absorpt_empirical_full_max 1.965
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling

_diffrn_ambient_temperature        100.00(11)
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature        100.0(3)
_diffrn_radiation_wavelength       0.71073
_diffrn_radiation_type             'Mo K\a'
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_measurement_device_type    'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method         '\w scans'
_diffrn_reflns_number              207197
_diffrn_reflns_av_R_equivalents    0.0630
_diffrn_reflns_av_sigmaI/netI 0.0883
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min -20
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_theta_min 2.4379
_diffrn_reflns_theta_max 79.5015
_diffrn_measured_fraction_theta_max 0.9871
_diffrn_reflns_theta_full 80.1099
_diffrn_measured_fraction_theta_full  1.0000

_computing_structure_refinement         'Volkov et al, (2006)'
_computing_molecular_graphics           'Volkov et al, (2006)'
_computing_publication_material         'Volkov et al, (2006)'

_refine_special_details

;