Dimensionality controlled by light exposure: 1D versus 3D oxalate-bridged [CuFe] coordination polymers based on an [Fe(C2O4)3]3− metallotecton
Kanižaj, Lidija; Androš Dubraja, Lidija; Torić, Filip; Pajić, Damir; Molčanov, Krešimir; Wenger, Emmanuel; Jurić, Marijana; Inorganic Chemistry Frontiers 6 (2019) 3327–; doi:10.1039/C9QI00926D

data_4350100
_publ_section_title
;
 Dimensionality controlled by light exposure: 1D versus 3D oxalate-bridged
 [CuFe] coordination polymers based on an [Fe(C2O4)3]3&#x2212;
 metallotecton
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              3327
_journal_paper_doi               10.1039/C9QI00926D
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C36 H24 Cu Fe2 N6 O12'
_chemical_formula_weight         907.85
_space_group_crystal_system      cubic
_space_group_IT_number           213
_space_group_name_Hall           'P 4bd 2ab 3'
_space_group_name_H-M_alt        'P 41 3 2'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-07-11 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   15.379(5)
_cell_length_b                   15.379(5)
_cell_length_c                   15.379(5)
_cell_measurement_reflns_used    2665
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6687
_cell_measurement_theta_min      2.8717
_cell_volume                     3637(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20318
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         76.407
_diffrn_reflns_theta_min         4.065
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.633
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       rod
_exptl_crystal_F_000             1836
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.214(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0450P)^2^+14.6401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1433
_reflns_Friedel_coverage         0.581
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1285
_reflns_number_total             1285
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi00926d2.cif
_cod_data_source_block           shelx_CCDC3
_cod_original_cell_volume        3637(4)
_cod_database_code               4350100
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              89555
_shelx_hkl_checksum              65059