A cyclic dodecanuclear cobalt cluster based on a derivative of the rhodamine 6G dye with unusual magnetization.
Xu, Hong; Wang, Qian; Qin, Jian-Hua; Zang, Shuang-Quan; Langley, Stuart K.; Murray, Keith S.; Moubaraki, Boujemaa; Batten, Stuart R.; Mak, Thomas C. W.; Chemical communications (Cambridge, England) 51 (2015) 12716–12719; doi:10.1039/c5cc04401d

data_7117593
_publ_section_title
;
 A cyclic dodecanuclear cobalt cluster based on a derivative of the
 rhodamine 6G dye with unusual magnetization.
;
_journal_issue                   64
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12716
_journal_page_last               12719
_journal_paper_doi               10.1039/c5cc04401d
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C222 H218 Co12 N26 O50'
_chemical_formula_weight         4757.38
_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
;
2015-06-03 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                60.483(4)
_cell_angle_beta                 81.896(2)
_cell_angle_gamma                68.780(3)
_cell_formula_units_Z            1
_cell_length_a                   17.7558(5)
_cell_length_b                   21.8506(8)
_cell_length_c                   21.8517(7)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.8
_cell_measurement_theta_min      0.769
_cell_volume                     6870.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56108
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_platon_squeeze_details
;
;
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1429
_refine_ls_number_reflns         25559
_refine_ls_number_restraints     1697
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.7596P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                15892
_reflns_number_total             25559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04401d2.cif
_cod_data_source_block           Co12
_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/current/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        6870.0(4)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117593