Development of Five-Coordinate Zinc Mono- and Dithiolates as S-Donor Metalloligands: Formation of a Zn‒W Coordination Polymer
Almaraz, Elky; Foley, William S.; Denny, Jason A.; Reibenspies, Joseph H.; Golden, Melissa L.; Darensbourg, Marcetta Y.; Inorganic Chemistry 48 (2009) 5288–5295; doi:10.1021/ic900261s

data_4302343
_publ_section_title
;
 Development of Five-Coordinate Zinc Mono- and Dithiolates as S-Donor
 Metalloligands: Formation of a Zn--W Coordination Polymer
;
_journal_coden_ASTM              ORGND7
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5288
_journal_page_last               5295
_journal_paper_doi               10.1021/ic900261s
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration rm
_chemical_formula_sum            'C16 H18 N2 O7 S2 W Zn'
_chemical_formula_weight         663.66
_chemical_name_common            Znw_fine
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 104.965(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.481(2)
_cell_length_b                   10.843(3)
_cell_length_c                   10.599(3)
_cell_measurement_temperature    110(2)
_cell_volume                     1052.6(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'MWPC area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.3011
_diffrn_reflns_av_sigmaI/netI    0.3019
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7542
_diffrn_reflns_theta_full        59.98
_diffrn_reflns_theta_max         59.98
_diffrn_reflns_theta_min         4.32
_exptl_absorpt_coefficient_mu    13.576
_exptl_absorpt_correction_T_max  0.8762
_exptl_absorpt_correction_T_min  0.3438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2765
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     '; calc'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                1374
_reflns_number_total             2765
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4338653
_cod_data_source_file            ic900261s_si_002_3.cif
_cod_data_source_block           C:\structures\Znw_fine\znw.CIF
_cod_original_cell_volume        1052.6(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4302343