Squashed {FeIII2MIII4} octahedra (M = Y, Gd, Dy) from the first use of the cyanoacetate ligand in 3d/4f coordination chemistry
Powell, Annie K.; Polyzou, Christina D.; Baniodeh, Amer; Magnani, Nicola; Mereacre, Valeriu; Zill, Nicolas; Anson, Christopher; Perlepes, Spyros P.; RSC Adv.  (2015) –; doi:10.1039/C4RA15458D

data_7219218
_publ_section_title
;
 Squashed {FeIII2MIII4} octahedra (M = Y, Gd, Dy) from the first use of
 the cyanoacetate ligand in 3d/4f coordination chemistry
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA15458D
_journal_year                    2015
_chemical_formula_moiety
'C36.64 H49.28 Dy4 Fe2 N10 O32, 0.36(H2 O), 3(C H4 O)'
_chemical_formula_sum            'C39.64 H62 Dy4 Fe2 N10 O35.36'
_chemical_formula_weight         2006.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-25 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                102.500(3)
_cell_angle_beta                 97.563(3)
_cell_angle_gamma                104.646(3)
_cell_formula_units_Z            1
_cell_length_a                   10.226(2)
_cell_length_b                   12.250(3)
_cell_length_c                   13.744(3)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.62
_cell_measurement_theta_min      2.28
_cell_volume                     1594.3(6)
_computing_cell_refinement       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_collection       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'Apex2 (Bruker AXS Inc., 2005)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'Apex2 (Bruker AXS Inc., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector, \w-scans'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20261
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.68
_diffrn_reflns_theta_min         2.29
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    7.134
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             969
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.719
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7495
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+1.8636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                7000
_reflns_number_total             7495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra15458d2.cif
_cod_data_source_block           cp80
_cod_database_code               7219218