Synthesis, structure and magnetic properties of phenylhydroxamate-based coordination clusters.
Tirfoin, Rémi; Chamoreau, Lise-Marie; Li, Yanling; Fleury, Benoit; Lisnard, Laurent; Journaux, Yves; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16805–16817; doi:10.1039/c4dt02405b

data_7032686
_publ_section_title
;
 Synthesis, structure and magnetic properties of phenylhydroxamate-based
 coordination clusters.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16805
_journal_page_last               16817
_journal_paper_doi               10.1039/c4dt02405b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C72 H108 Co6 N4 O26, 2 (C2 H6 O)'
_chemical_formula_sum            'C76 H120 Co6 N4 O28'
_chemical_formula_weight         1891.33
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 102.481(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.774(2)
_cell_length_b                   13.9634(11)
_cell_length_c                   25.5093(18)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.73
_cell_volume                     9311.4(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND. Crystal Impact GbR, Bonn, Germany'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0401
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            49173
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.018
_diffrn_reflns_theta_min         1.635
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         13563
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+8.1990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9251
_reflns_number_total             13563
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02405b1.cif
_cod_data_source_block           rt2_43_2_0m
_cod_depositor_comments
'Adding full bibliography for 7032683--7032686.cif.'
_cod_original_cell_volume        9311.5(12)
_cod_database_code               7032686
_shelxl_version_number           2013-4
_shelx_res_checksum              70926