Hydrothermal synthesis and structure of a two-dimensional Fe(III)-organodiphosphonate compound, [Fe(O3PCH2C6H4CH2PO3H)(H2O)], and an Expansion of the Harris Notation
Lopez, Valerie; Minichelli, Julian; Case, Derek; Ruhlandt, Karin; Doyle, Robert P.; Zubieta, Jon; Inorganica Chimica Acta 506 (2020) 119518–; doi:10.1016/j.ica.2020.119518

data_1564918
_publ_section_title
;
 Hydrothermal synthesis and structure of a two-dimensional
 Fe(III)-organodiphosphonate compound, [Fe(O3PCH2C6H4CH2PO3H)(H2O)], and
 an Expansion of the Harris Notation
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119518
_journal_paper_doi               10.1016/j.ica.2020.119518
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety         'C8 H11 Fe O7 P2'
_chemical_formula_sum            'C8 H11 Fe N0 O7 P2'
_chemical_formula_weight         336.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 107.985(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.965(2)
_cell_length_b                   9.3876(16)
_cell_length_c                   9.9875(18)
_cell_measurement_reflns_used    2595
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      32.38
_cell_measurement_theta_min      2.73
_cell_volume                     1156.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1343
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            24192
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.300
_diffrn_reflns_theta_min         2.727
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.242
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.2459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2797
_reflns_number_total             4394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-506-119518.cif
_cod_data_source_block           P21_c_a
_cod_original_cell_volume        1156.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564918
_shelx_shelxl_version_number     2016/6
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              82024
_shelx_hkl_checksum              87856