Solvent effects on the structural and formyl substrate reactivity properties of a nitrogen/sulfur-ligated zinc hydroxide complex.
Allred, Russell A.; Doyle, Kelly; Arif, Atta M.; Berreau, Lisa M.; Inorganic chemistry 45 (2006) 4097–4108; doi:10.1021/ic051603k

data_4350117
_publ_section_title
;
 Solvent effects on the structural and formyl substrate reactivity
 properties of a nitrogen/sulfur-ligated zinc hydroxide complex.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4097
_journal_page_last               4108
_journal_paper_doi               10.1021/ic051603k
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C35 H63 Cl2 N6 O11 S4 Zn2'
_chemical_formula_structural     'ZN2 S4 CL2 O11 N6 C35 H63'
_chemical_formula_sum            'C36 H64 Cl2 N6 O12 S4 Zn2'
_chemical_formula_weight         1102.81
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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_conform_dict_location
ftp://ftp.iucr.org/cifdics/cif_core_2.1beta5.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta5
_audit_creation_date             2000-02-02T15:49:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                86.6090(10)
_cell_angle_beta                 88.420(2)
_cell_angle_gamma                88.105(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3253(2)
_cell_length_b                   14.0611(5)
_cell_length_c                   20.5801(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     2402.84(13)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      200.00(10)
_diffrn_measured_fraction_theta_full 0.783
_diffrn_measured_fraction_theta_max 0.783
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17052
_diffrn_reflns_theta_full        33.19
_diffrn_reflns_theta_max         33.19
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_type   SCALEPACK
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.023
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         14397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+3.4110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                10216
_reflns_number_total             14397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051603ksi20060301_103041.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_cell_measurement_temperature' value '200(0.1)' was
changed to '200.00(10)' -- precision was estimated.

data item '_diffrn_ambient_temperature' value '200(0.1)' was changed
to '200.00(10)' -- precision was estimated.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               4350117