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_4350099
_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            'C28 H16 Cu2 Fe K N4 O17'
_chemical_formula_weight         902.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-07-23 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                80.389(7)
_cell_angle_beta                 88.275(11)
_cell_angle_gamma                81.506(13)
_cell_formula_units_Z            2
_cell_length_a                   7.8701(14)
_cell_length_b                   9.6808(10)
_cell_length_c                   21.3966(14)
_cell_measurement_reflns_used    9
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.15
_cell_measurement_theta_min      5.48
_cell_volume                     1589.6(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf Nonius FR590'
_diffrn_measurement_method       'non-profiled \w/2\t scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6331
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.980
_diffrn_reflns_theta_max         24.980
_diffrn_reflns_theta_min         1.931
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.996
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_description       rod
_exptl_crystal_F_000             902
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         5594
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0671P)^2^+1.2605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4755
_reflns_number_total             5594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi00926d2.cif
_cod_data_source_block           shelx_CCDC2
_cod_database_code               4350099
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              40292
_shelx_hkl_checksum              8158