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_7700388
_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, (Fe 3+), (N2 C10 H8)4, (C2 O4 2-), (N O3 1-), (H2 O)'
_chemical_formula_sum            'C46 H34 Cu2 Fe N9 O16'
_chemical_formula_weight         1151.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-06-20 deposited with the CCDC.    2019-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.045(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5783(6)
_cell_length_b                   17.2734(5)
_cell_length_c                   16.9386(6)
_cell_measurement_reflns_used    15756
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.358
_cell_volume                     4527.1(3)
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED 171'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Sapphire CCD diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14570
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_min         2.450
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis CCD, Oxford 2001'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       rod
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.664
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4613
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.667
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0975P)^2^+3.6071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3813
_reflns_number_total             4613
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02216c2.cif
_cod_data_source_block           structure1
_cod_depositor_comments
'Adding full bibliography for 7700388--7700391.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7700388
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.683
_shelx_estimated_absorpt_t_max   0.825
_shelx_res_checksum              92017