Janus Scorpionates: Supramolecular Tectons for the Directed Assembly of Hard−Soft Alkali Metallopolymer Chains
Silva, Rosalice M.; Gwengo, Chengeto; Lindeman, Sergey V.; Smith, Mark D.; Gardinier, James R.; Inorganic Chemistry 45 (2006) 10998–11007; doi:10.1021/ic0615877

data_4333168
_publ_section_title
;
 Janus Scorpionates:&#x00A0; Supramolecular Tectons for the Directed
 Assembly of Hard&#x2212;Soft Alkali Metallopolymer Chains
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10998
_journal_page_last               11007
_journal_paper_doi               10.1021/ic0615877
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C22.5 H41 B Cl N7 S6'
_chemical_formula_weight         648.24
_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                93.738(3)
_cell_angle_beta                 92.858(3)
_cell_angle_gamma                92.297(3)
_cell_formula_units_Z            4
_cell_length_a                   12.625(3)
_cell_length_b                   14.572(3)
_cell_length_c                   17.372(4)
_cell_measurement_reflns_used    5245
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     3182.2(12)
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 v2.0-2 (Bruker, 2005)'
_computing_data_reduction        'SADABS-2004/1 (Bruker, 2005)'
_computing_molecular_graphics    'XP v5.1 (Bruker, 1998)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 v.97-2 (Sheldrick, 1993-1997)'
_computing_structure_solution    'XS/SHELXTL v6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX2 CCD detector'
_diffrn_measurement_method       '\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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            49728
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.9380
_exptl_absorpt_correction_T_min  0.7739
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         19172
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+1.3276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                12899
_reflns_number_total             19172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0615877sup1.cif
_cod_data_source_block           Compound4_CH2Cl2
_cod_original_formula_sum        'C22.50 H41 B Cl N7 S6'
_cod_database_code               4333168