Solvent-assisted structural conversion involving bimetallic complexes based on the tris(oxalato)ferrate(iii) unit with the green \ρightarrow blue →red crystal color sequence.
Muzioł, Tadeusz M; Tereba, Natalia; Podgajny, Robert; Kędziera, Dariusz; Wrzeszcz, Grzegorz; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11536–11546; doi:10.1039/c9dt02216c

data_7700391
_publ_section_title
;
 Solvent-assisted structural conversion involving bimetallic complexes
 based on the tris(oxalato)ferrate(iii) unit with the green \\rightarrow
 blue \\rightarrow red crystal color sequence.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11536
_journal_page_last               11546
_journal_paper_doi               10.1039/c9dt02216c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'(Fe 2+)2, (N2 C10 H8)6, (Fe 3+), (C2 O4 2-)3, 10(H2O)'
_chemical_formula_sum            'C66 H68 Fe3 N13 O25'
_chemical_formula_weight         1610.88
_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'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-06-20 deposited with the CCDC.    2019-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.0901(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.4119(4)
_cell_length_b                   13.8413(2)
_cell_length_c                   22.4102(6)
_cell_measurement_reflns_used    48689
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.7440
_cell_measurement_theta_min      2.8570
_cell_volume                     6924.4(2)
_computing_data_reduction        'xdsapp & CrysAlis RED 171'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'BL14-2 beamline'
_diffrn_measurement_method       'spindle axis rotation'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.82657
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            92549
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        29.732
_diffrn_reflns_theta_max         31.105
_diffrn_reflns_theta_min         2.857
_diffrn_source                   synchrotron
_diffrn_source_type              'BL14-2 beamline (BESSY II, Berlin)'
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis CCD, Oxford 2001'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       needle
_exptl_crystal_F_000             3332
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         12941
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+5.1881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11986
_reflns_number_total             12941
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02216c2.cif
_cod_data_source_block           structure2a
_cod_depositor_comments
'Adding full bibliography for 7700388--7700391.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7700391
_shelx_estimated_absorpt_t_min   0.632
_shelx_estimated_absorpt_t_max   0.906
_shelxl_version_number           2013-4
_shelx_res_checksum              20536