Bis-tris propane as a new multidentate ligand for nickel- and cobalt-based spin clusters.
Ferguson, Alan; Schmidtmann, Marc; Brechin, Euan K.; Murrie, Mark; Dalton transactions (Cambridge, England : 2003) 40 (2011) 334–336; doi:10.1039/c0dt01090a

data_7014715
_publ_section_title
;
 Bis-tris propane as a new multidentate ligand for nickel- and
 cobalt-based spin clusters.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              334
_journal_page_last               336
_journal_paper_doi               10.1039/c0dt01090a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C59.25 H112 Co6 N4 O29.75'
_chemical_formula_weight         1710.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 97.201(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_b                   13.4284(7)
_cell_length_c                   42.785(2)
_cell_measurement_reflns_used    5831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.49
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_computing_cell_refinement       'Bruker AXS SAINT V7.23A'
_computing_data_collection       'Bruker AXS X8 Apex2'
_computing_data_reduction        'Bruker AXS SAINT V7.23A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            44796
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2004/1 (Sheldrick, 2004)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7164
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         15306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+70.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                10105
_reflns_number_total             15306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01090A.TXT
_cod_data_source_block           afr1180b
_cod_original_cell_volume        14991.5(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7014715