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_4338652
_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_formula_sum            'C21.5 H41 Cl2 N3 O5 S2 W Zn'
_chemical_formula_weight         805.81
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.227(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.781(3)
_cell_length_b                   8.5401(12)
_cell_length_c                   30.599(4)
_cell_measurement_reflns_used    5038
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.55
_cell_volume                     5935.6(14)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1190
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            26462
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    5.037
_exptl_absorpt_correction_T_max  0.6328
_exptl_absorpt_correction_T_min  0.4324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'colorless '
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate     '
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.980
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                4312
_reflns_number_total             5106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900261s_si_002.cif
_cod_data_source_block           znclw2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5935.5(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C21.50 H41 Cl2 N3 O5 S2 W Zn'
_cod_database_code               4338652