Magnetic and luminescent properties of Cd(ii)- and Fe(ii)-anion radical frameworks: various networks or structures influenced by metal ion sizes or in situ forming mechanisms of anion radical ligand
Yong, Guo-Ping; Li, Ying-Zhou; Zhang, Yi-Man; She, Wen-Long; CrystEngComm 14 (2012) 1439–; doi:10.1039/c1ce05641g

data_7206955
_publ_section_title
;
 Magnetic and luminescent properties of Cd(ii)- and Fe(ii)-anion radical
 frameworks: various networks or structures influenced by metal ion sizes
 or in situ forming mechanisms of anion radical ligand
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1439
_journal_paper_doi               10.1039/c1ce05641g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C64 H40 Fe3 N16 O8'
_chemical_formula_weight         1328.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           133
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2b'
_symmetry_space_group_name_H-M   'P 42/n b c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_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                   16.172(5)
_cell_length_b                   16.172(5)
_cell_length_c                   19.553(5)
_cell_measurement_temperature    150(2)
_cell_volume                     5114(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10849
_diffrn_reflns_theta_full        24.19
_diffrn_reflns_theta_max         24.19
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2044
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.807
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0952P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                923
_reflns_number_total             2044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05641g.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P4(2)/nbc
_cod_database_code               7206955