Direct Observation of Bis(dicarbollyl)nickel Conformers in Solution by Fluorescence Spectroscopy: An Approach to Redox-Controlled Metallacarborane Molecular Motors.
Safronov, Alexander V.; Shlyakhtina, Natalia I.; Everett, Thomas A.; VanGordon, Monika R.; Sevryugina, Yulia V.; Jalisatgi, Satish S.; Hawthorne, M. Frederick; Inorganic chemistry 53 (2014) 10045–10053; doi:10.1021/ic402372c

data_4341537
_publ_section_title
;
 Direct Observation of Bis(dicarbollyl)nickel Conformers in Solution by
 Fluorescence Spectroscopy: An Approach to Redox-Controlled
 Metallacarborane Molecular Motors.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10045
_journal_page_last               10053
_journal_paper_doi               10.1021/ic402372c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C46 H58 B18 Ni'
_chemical_formula_sum            'C46 H58 B18 Ni'
_chemical_formula_weight         864.21
_chemical_melting_point          ?
_chemical_name_systematic
;
 3,3'-commo-bis(6-(3'-(1''-pyrenyl)-1'-pentyl)-1,2-dicarba-
 closo-dodecaboranyl) nickel(IV)   
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.216(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6452(7)
_cell_length_b                   11.2557(4)
_cell_length_c                   19.6863(6)
_cell_measurement_reflns_used    5652
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.00
_cell_measurement_theta_min      4.28
_cell_volume                     4581.3(3)
_computing_cell_refinement       'Bruker SAINT 7.68A'
_computing_data_collection       'Bruker APEX 2010.9.1'
_computing_data_reduction        'Bruker SADABS 2008/1'
_computing_molecular_graphics    'Bruker XP 5.1'
_computing_publication_material  'Bruker XCIF 2008/2'
_computing_structure_refinement  'Bruker SHELXTL 2008/4'
_computing_structure_solution    'Bruker SHELXTL 2008/4'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5 deg wide \w exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'ImuS micro-focus source with Quazar optics'
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1122
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60569
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.50
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Bruker SADABS 2008/1
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         8024
_refine_ls_number_restraints     823
_refine_ls_restrained_S_all      1.609
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1334P)^2^+6.3050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2386
_refine_ls_wR_factor_ref         0.2856
_reflns_number_gt                4562
_reflns_number_total             8024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402372c_si_002.cif
_cod_data_source_block           Ni(IV){[B9C2H10](CH2)5C16H9}2_mfh226
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     '-P 2ybc     '
_cod_original_sg_symbol_H-M      'P 1 21/c 1  '
_cod_database_code               4341537