Structure of the new iron(II) oxalate potassium salt K<sub>2</sub>Fe[(C<sub>2</sub>O<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]·0.18H<sub>2</sub>O.
Amanchar, Sara; Schweitzer, Thierry; Mazet, Thomas; Malaman, Bernard; Diop, Leopold V. B.; Francois, Michel; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) –; doi:10.1107/S2052520623004602

data_2312141
_publ_section_title
;
 Structure of the new iron(II) oxalate potassium salt
 K<sub>2</sub>Fe[(C<sub>2</sub>O<sub>4</sub>)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]&#xb7;0.18H<sub>2</sub>O.
;
_journal_coeditor_code           RA5129
_journal_issue                   4
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520623004602
_journal_volume                  79
_journal_year                    2023
_chemical_formula_moiety         'K2 Fe (C2 O4)2 (H2 O)2 0.18(H2 O)'
_chemical_formula_sum            'C4 H4.36 Fe K2 O10.18'
_chemical_formula_weight         344.95
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0351(4)
_cell_length_b                   15.1265(5)
_cell_length_c                   10.5562(4)
_cell_measurement_reflns_used    11933
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      40.254
_cell_measurement_theta_min      1.346
_cell_volume                     1921.75(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II QUAZAR CCD'
_diffrn_measurement_method       'f\ and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50068
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.254
_diffrn_reflns_theta_min         1.346
_diffrn_source                   ImuS
_exptl_absorpt_coefficient_mu    2.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    2.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1355.5
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.7489
_exptl_transmission_factor_min   0.6574
_refine_diff_density_max         2.281
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.193
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.512(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         11933
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0498P)^2^+1.7589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                10385
_reflns_number_total             11933
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ra5129sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1921.74(12)
_cod_database_code               2312141
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              98958
_shelx_hkl_checksum              96309
_cod_database_fobs_code 2312141