Gas-phase CT-stabilized Ag(I) and Zn(II) metal-organic complexesexperimental vs. theoretical study
Lamshöft, Marc; Storp, Jürgen; Ivanova, Bojidarka; Spiteller, Michael; Polyhedron 30 (2011) 2564–; doi:10.1016/j.poly.2011.07.003

data_1513039
_publ_section_title
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 Gas-phase CT-stabilized Ag(I) and Zn(II) metal-organic
 complexes&#x0096;experimental vs. theoretical study
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_journal_name_full               Polyhedron
_journal_page_first              2564
_journal_paper_doi               10.1016/j.poly.2011.07.003
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C12 H24 N2 O2, Cl4 Zn, O'
_chemical_formula_sum            'C12 H24 Cl4 N2 O3 Zn'
_chemical_formula_weight         451.50
_chemical_melting_point          522
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                99.284(16)
_cell_angle_beta                 90.049(16)
_cell_angle_gamma                97.645(17)
_cell_formula_units_Z            2
_cell_length_a                   8.376(3)
_cell_length_b                   8.495(4)
_cell_length_c                   13.243(6)
_cell_measurement_temperature    292(2)
_cell_volume                     921.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker GIS'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_sigmaI/netI    0.1264
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8626
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.924
_exptl_absorpt_correction_T_max  0.8309
_exptl_absorpt_correction_T_min  0.5285
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                1985
_reflns_number_total             3215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Struct-200-34-6.cif
_cod_data_source_block           200-34
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '522K' was changed to '522' - the
value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_cell_volume        921.3(7)
_cod_database_code               1513039