Molecular structures of tris(2-mercapto-1-tert-butylimidazolyl)hydroborato and tris(2-mercapto-1-adamantylimidazolyl)hydroborato sodium complexes: analysis of [Tm(R)] ligand coordination modes and conformations.
Kreider-Mueller, Ava; Rong, Yi; Owen, Jonathan S.; Parkin, Gerard; Dalton transactions (Cambridge, England : 2003) 43 (2014) 10852–10865; doi:10.1039/c4dt01271b

data_7031202
_publ_section_title
;
 Molecular structures of
 tris(2-mercapto-1-tert-butylimidazolyl)hydroborato and
 tris(2-mercapto-1-adamantylimidazolyl)hydroborato sodium complexes:
 analysis of [Tm(R)] ligand coordination modes and conformations.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10852
_journal_page_last               10865
_journal_paper_doi               10.1039/c4dt01271b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C53 H80 B N6 Na O3.5 S3'
_chemical_formula_weight         987.21
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                89.086(2)
_cell_angle_beta                 77.146(2)
_cell_angle_gamma                62.0650(10)
_cell_formula_units_Z            2
_cell_length_a                   13.4039(13)
_cell_length_b                   13.5804(13)
_cell_length_c                   16.5744(16)
_cell_measurement_reflns_used    4824
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.53
_cell_measurement_theta_min      2.23
_cell_volume                     2585.0(4)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1044
_diffrn_reflns_av_sigmaI/netI    0.1630
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35165
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_correction_T_min  0.9646
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;The unit cell contains 1 THF Molecule which has been treated as diffuse contribution to the overall 
scattering without specific atom positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         12774
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.0681
_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^)+(0.0080P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                5590
_reflns_number_total             12774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01271b2.cif
_cod_data_source_block           tmadnas10-sr
_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/rss-feeds/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031202--7031203.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C53 H80 B N6 Na O3.50 S3'
_cod_database_code               7031202