Windmill-shaped octanuclear Zn/Ln (Ln(III) = Dy, Tb, Ho) heterometallic ensembles supported by a tetraferrocene scaffold.
Chakraborty, Amit; Goura, Joydeb; Bag, Prasenjit; Bar, Arun Kumar; Sutter, Jean-Pascal; Chandrasekhar, Vadapalli; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17633–17643; doi:10.1039/c6dt03144g

data_7040735
_publ_section_title
;
 Windmill-shaped octanuclear Zn/Ln (Ln(III) = Dy, Tb, Ho) heterometallic
 ensembles supported by a tetraferrocene scaffold.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17633
_journal_page_last               17643
_journal_paper_doi               10.1039/c6dt03144g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C28 H26 Fe N4 O4'
_chemical_formula_sum            'C28 H26 Fe N4 O4'
_chemical_formula_weight         538.38
_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
;
2016-09-11 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                86.021(5)
_cell_angle_beta                 89.484(5)
_cell_angle_gamma                88.934(5)
_cell_formula_units_Z            4
_cell_length_a                   8.569(5)
_cell_length_b                   10.614(5)
_cell_length_c                   26.676(5)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.38
_cell_volume                     2419.9(19)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            30725
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0472P)^2^+1.7410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                7161
_reflns_number_total             9005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03144g2.cif
_cod_data_source_block           H4L
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040735--7040738.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7040735