Solvent-assisted structural conversion involving bimetallic complexes based on the tris(oxalato)ferrate(iii) unit with the green → 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_7700390
_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
'(Cu 2+)2, (N2 C10 H8)6, (Fe 3+), (C2 O4 2-)3, 10(H2O)'
_chemical_formula_sum            'C66 H68 Cu2 Fe N13 O25'
_chemical_formula_weight         1626.26
_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                 95.874(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7927(6)
_cell_length_b                   13.8928(4)
_cell_length_c                   22.2881(6)
_cell_measurement_reflns_used    23234
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.15
_cell_measurement_theta_min      2.755
_cell_volume                     7020.6(3)
_computing_data_reduction        'xdsapp & CrysAlis RED 171'
_computing_molecular_graphics    'WinGX v1.80.05 (Farrugia, J.Appl.Cryst. 2012)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'BL14-2 beamline'
_diffrn_measurement_method       'spindle axis rotation'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7999
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_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       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            62091
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        28.681
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_min         2.756
_diffrn_source                   synchrotron
_diffrn_source_type              'BL14-2 beamline (BESSY II, Berlin)'
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis CCD, Oxford 2001'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       rod
_exptl_crystal_F_000             3356
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         9257
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0436P)^2^+1.4953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7384
_reflns_number_total             9257
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02216c2.cif
_cod_data_source_block           structure3
_cod_depositor_comments
'Adding full bibliography for 7700388--7700391.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7700390
_shelx_estimated_absorpt_t_min   0.720
_shelx_estimated_absorpt_t_max   0.933
_shelxl_version_number           2013-4
_shelx_res_checksum              20967