Mixed valency in a neutral 1D Fe-chloranilate coordination polymer.
Clutterbuck, Katelyn M.; Abrahams, Brendan F.; Hudson, Timothy A.; van Koeverden, Martin P.; Dalton transactions (Cambridge, England : 2003) 51 (2022) 9199–9205; doi:10.1039/d1dt04368d

data_7710414
_publ_section_title
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 Mixed valency in a neutral 1D Fe-chloranilate coordination polymer.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9199
_journal_page_last               9205
_journal_paper_doi               10.1039/d1dt04368d
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C42 H30 Cl2 Fe O6 P2'
_chemical_formula_sum            'C42 H30 Cl2 Fe O6 P2'
_chemical_formula_weight         819.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-12-29 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.05(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.662(3)
_cell_length_b                   13.378(3)
_cell_length_c                   12.892(3)
_cell_measurement_reflns_used    4054
_cell_measurement_temperature    300
_cell_measurement_theta_max      26.731
_cell_measurement_theta_min      1.522
_cell_volume                     1909.1(9)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26283
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         1.522
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0594
_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^)+(0.1261P)^2^+0.6994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.1903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3533
_reflns_number_total             4054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04368d2.cif
_cod_data_source_block           300kcb32-151-7b
_cod_depositor_comments
'Adding full bibliography for 7710412--7710415.cif.'
_cod_original_cell_volume        1909.1(8)
_cod_database_code               7710414
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C21(H21), C15(H15), C19(H19), C11(H11), C14(H14), C13(H13),
 C20(H20), C18(H18), C12(H12), C25(H25), C26(H26), C27(H27), C23(H23), C24(H24)
2.b Fitted hexagon refined as free rotating group:
 C25(C26,C27,C22,C23,C24)
;
_shelx_res_checksum              76950
_shelx_hkl_checksum              16321
_olex2_submission_special_instructions 'No special instructions were received'