Intramolecular hydrogen bonding stabilizes the nuclearity of complexes. A comparative study based on the H-carborane and Me-carborane framework.
Fontanet, Mònica; Rodríguez, Montserrat; Fontrodona, Xavier; Romero, Isabel; Viñas, Clara; Teixidor, Francesc; Dalton transactions (Cambridge, England : 2003) 44 (2015) 10399–10409; doi:10.1039/c5dt00305a

data_7034924
_publ_section_title
;
 Intramolecular hydrogen bonding stabilizes the nuclearity of complexes. A
 comparative study based on the H-carborane and Me-carborane framework.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10399
_journal_page_last               10409
_journal_paper_doi               10.1039/c5dt00305a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C24 H58 B40 Cu2 N2 O8, H2 O'
_chemical_formula_sum            'C24 H60 B40 Cu2 N2 O9'
_chemical_formula_weight         1080.22
_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
_audit_update_record
;
2014-11-14 deposited with the CCDC.
2015-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.308(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.36(2)
_cell_length_b                   20.832(17)
_cell_length_c                   12.538(11)
_cell_measurement_reflns_used    5165
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.31
_cell_volume                     6357(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49176
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.415
_diffrn_reflns_theta_min         1.930
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.898924
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.473
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         7907
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.585
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1626P)^2^+0.9784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2408
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5482
_reflns_number_total             7907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00305a2.cif
_cod_data_source_block           mfcl2154v
_cod_depositor_comments
'Adding full bibliography for 7034918--7034924.cif.'
_cod_database_code               7034924
_shelxl_version_number           2013-3
_shelx_res_checksum              60396