Antiferromagnetically Coupled Dimeric Dodecacopper Supramolecular Architectures of Macrocyclic Ligands with a Symmetrical μ6-BO3(3-) Central Moiety.
Tandon, Santokh S.; Bunge, Scott D.; Toth, Sara A.; Sanchiz, Joaquin; Thompson, Laurence K.; Shelley, Jacob T.; Inorganic chemistry 54 (2015) 6873–6884; doi:10.1021/acs.inorgchem.5b00771

data_4343439
_publ_section_title
;
 Antiferromagnetically Coupled Dimeric Dodecacopper Supramolecular
 Architectures of Macrocyclic Ligands with a Symmetrical \m6-BO3(3-)
 Central Moiety.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6873
_journal_page_last               6884
_journal_paper_doi               10.1021/acs.inorgchem.5b00771
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'C45 H57 B Cu6 N9 O12, 3(Cl O4), 3(C3 H7 N O)'
_chemical_formula_sum            'C54 H78 B Cl3 Cu6 N12 O27'
_chemical_formula_weight         1825.68
_chemical_name_common            '[Cu6(L)(BO3)(DMF)3]2[ClO4]6*6(DMF) (2)'
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   26.976(3)
_cell_length_b                   26.976(3)
_cell_length_c                   16.5285(16)
_cell_measurement_reflns_used    3241
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      21.16
_cell_measurement_theta_min      2.61
_cell_volume                     10416.4(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28215
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.010
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.7525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.252
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                2644
_reflns_number_total             4111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00771_si_002.cif
_cod_data_source_block           two
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343438--4343442.cif.

2021-04-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C108 H156 B2 Cl6 Cu12 N24 O54'
_cod_original_formula_weight         3651.37
_cod_original_formula_moiety
'C90 H114 B2 Cu12 N18 O24, 6(Cl O4), 6(C3 H7 N O)'
_cod_original_formula_units_Z            3
_cod_original_cell_volume        10416.5(18)
_cod_database_code               4343439
_shelx_hkl_checksum              50894