Chair-like [LnIII4CoIII2] (Ln = Dy, Eu, Gd, Tb) clusters including a [DyIII4CoIII2] single molecule magnet
Zhang, Haifeng; Liu, Rui; Zhang, Jin; Li, Yahong; Liu, Wei; CrystEngComm 18 (2016) 8246–; doi:10.1039/C6CE01589A

data_7226642
_publ_section_title
;
 Chair-like [LnIII4CoIII2] (Ln = Dy, Eu, Gd, Tb) clusters including a
 [DyIII4CoIII2] single molecule magnet
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8246
_journal_paper_doi               10.1039/C6CE01589A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C70 H72 Co2 N10 O32 Tb4, 2(C2 H6 O)'
_chemical_formula_sum            'C74 H84 Co2 N10 O34 Tb4'
_chemical_formula_weight         2411.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-19 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.988(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.371(2)
_cell_length_b                   19.544(3)
_cell_length_c                   18.941(3)
_cell_measurement_reflns_used    6766
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.22
_cell_volume                     4443.7(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX-II (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'SHELXL-2014/7 (Sheldrick, 2014) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25624
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.611
_diffrn_reflns_theta_min         1.521
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.593
_exptl_absorpt_correction_T_max  0.5803
_exptl_absorpt_correction_T_min  0.5192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.715
_refine_diff_density_min         -2.224
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         10012
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0486P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6766
_reflns_number_total             10012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01589a2.cif
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

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

 Adding full bibliography for 7226639--7226642.cif.
;
_cod_original_cell_volume        4443.6(13)
_cod_database_code               7226642
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.519
_shelx_estimated_absorpt_t_max   0.580
_shelx_res_checksum              29874