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_7040736
_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         'C120 H100 Dy4 Fe4 N16 O25 Zn4'
_chemical_formula_sum            'C120 H100 Dy4 Fe4 N16 O25 Zn4'
_chemical_formula_weight         3301.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 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                90.00
_cell_angle_beta                 94.362(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.5002(17)
_cell_length_b                   10.6328(6)
_cell_length_c                   31.5213(16)
_cell_measurement_reflns_used    9232
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.42
_cell_volume                     8187.7(8)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            27569
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.774
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3240.0
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         2.515
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     417
_refine_ls_number_reflns         8042
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      5.160
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0787P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                4772
_reflns_number_total             8042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03144g2.cif
_cod_data_source_block           Zn4Dy4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      I2/m
_cod_database_code               7040736