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_4350388
_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            'C64 H64 B2 Cl2 N12 O8 S4 Zn2'
_chemical_formula_weight         1480.78
_chemical_name_common            'Complex 12 (He), (NS2)Zn-OH-Zn(NS2)'
_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                 99.099(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.226(3)
_cell_length_b                   19.432(3)
_cell_length_c                   24.621(4)
_cell_measurement_temperature    243(2)
_cell_volume                     8138(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_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  0.1028
_diffrn_reflns_av_sigmaI/netI    0.1243
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            72659
_diffrn_reflns_theta_full        28.96
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.912
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3438
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         19823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.2344
_refine_ls_R_factor_gt           0.0996
_refine_ls_shift/su_max          0.487
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1777P)^2^+20.4702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2623
_refine_ls_wR_factor_ref         0.3696
_reflns_number_gt                7592
_reflns_number_total             19823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060752fsi20060504_033957.cif
_cod_data_source_block           goubm
_cod_depositor_comments
;

2020-10-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C32 H32 B Cl N6 O4 S2 Zn'
_cod_original_formula_weight         740.39
_cod_original_formula_units_Z            9
_cod_database_code               4350388