A water reduction process performed by zinc metal under very mild conditions
Romero, María J.; Pedrido, Rosa; González-Noya, Ana M.; Martínez-Calvo, Miguel; Zaragoza, Guillermo; Bermejo, Manuel R.; Chemical Communications 46 (2010) 5115–5117; doi:10.1039/c0cc00256a

data_7111676
_publ_section_title
;
 A water reduction process performed by zinc metal under very mild
 conditions
;
_journal_issue                   28
_journal_name_full               'Chemical Communications'
_journal_page_first              5115
_journal_page_last               5117
_journal_paper_doi               10.1039/c0cc00256a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C81 H80 N12 O14 S3 Zn3.5'
_chemical_formula_weight         1770.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                75.772(5)
_cell_angle_beta                 81.362(5)
_cell_angle_gamma                70.021(4)
_cell_formula_units_Z            2
_cell_length_a                   15.344(5)
_cell_length_b                   16.139(5)
_cell_length_c                   18.408(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4142(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15033
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.7702
_exptl_absorpt_correction_T_min  0.7623
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1830
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         15033
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0796P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                9732
_reflns_number_total             15033
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            C0CC00256Asup1.cif
_cod_data_source_block           be20mj2n
_cod_original_formula_sum        'C81 H80 N12 O14 S3 Zn3.50'
_cod_database_code               7111676