Zn-OH2 and Zn-OH complexes with hydroborate-derived tripod ligands: a comprehensive study.
Ibrahim, Mohamed M.; Olmo, Cristina Pérez; Tekeste, Teame; Seebacher, Jan; He, Guosen; Maldonado Calvo, José A; Böhmerle, Karin; Steinfeld, Gunther; Brombacher, Horst; Vahrenkamp, Heinrich; Inorganic chemistry 45 (2006) 7493–7502; doi:10.1021/ic060752f

data_4350389
_publ_section_title
;
 Zn-OH2 and Zn-OH complexes with hydroborate-derived tripod ligands: a
 comprehensive study.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7493
_journal_page_last               7502
_journal_paper_doi               10.1021/ic060752f
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C272 H306 B8 Cl4 N48 O28 S24 Zn8'
_chemical_formula_weight         6216.73
_chemical_name_common
'Complex 13 (Ibrahim), (S3-Xyl)Zn-OH-Zn(S3-Xyl)'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 104.803(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   16.386(3)
_cell_length_b                   19.856(4)
_cell_length_c                   24.187(4)
_cell_measurement_temperature    233(2)
_cell_volume                     7608(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_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  0.1888
_diffrn_reflns_av_sigmaI/netI    0.2789
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            67916
_diffrn_reflns_theta_full        28.98
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.888
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3229
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         18549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.2597
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.401
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1180P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2689
_reflns_number_gt                5586
_reflns_number_total             18549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060752fsi20060504_033957.cif
_cod_data_source_block           ibraim
_cod_database_code               4350389