High-nuclear heterometallic oxime clusters assembled from triangular subunits: solvothermal syntheses, crystal structures and magnetic properties.
Dong, Hui-Ming; Zhang, Zhi-Chao; Li, Hai-Yan; Liu, Zhong-Yi; Yang, En-Cui; Zhao, Xiao-Jun; Dalton transactions (Cambridge, England : 2003) 47 (2017) 169–179; doi:10.1039/c7dt03692b

data_7044814
_publ_section_title
;
 High-nuclear heterometallic oxime clusters assembled from triangular
 subunits: solvothermal syntheses, crystal structures and magnetic
 properties.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              169
_journal_page_last               179
_journal_paper_doi               10.1039/c7dt03692b
_journal_volume                  47
_journal_year                    2017
_chemical_formula_sum            'C79 H114 Dy8 N54 Ni6 O51'
_chemical_formula_weight         4288.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-03-10 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                109.068(4)
_cell_angle_beta                 97.492(4)
_cell_angle_gamma                98.660(3)
_cell_formula_units_Z            1
_cell_length_a                   13.4776(6)
_cell_length_b                   16.9719(6)
_cell_length_c                   18.0802(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3792.2(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  none
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27871
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.770
_diffrn_reflns_theta_min         3.867
_exptl_absorpt_coefficient_mu    22.209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2070
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.125
_exptl_transmission_factor_min   0.108
_platon_squeeze_details          ' ?'
_refine_diff_density_max         3.779
_refine_diff_density_min         -1.573
_refine_diff_density_rms         0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         14683
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.1135
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1837P)^2^+164.5032P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3423
_refine_ls_wR_factor_ref         0.3825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8660
_reflns_number_total             14683
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03692b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7044813--7044818.cif.
;
_cod_original_cell_volume        3792.1(3)
_cod_database_code               7044814
_shelx_estimated_absorpt_t_min   0.108
_shelx_estimated_absorpt_t_max   0.125
_shelxl_version_number           2013-2
_shelx_res_checksum              45359