cis,cis,cis-1,5,9-Cyclododecatriene−Metal Complexes
Chernyshova, Eleonora S.; Goddard, Richard; Pörschke, Klaus-Richard; Organometallics 26 (2007) 4872–; doi:10.1021/om7004172

data_4073522
_publ_section_title
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 cis,cis,cis-1,5,9-Cyclododecatriene&#x2212;Metal Complexes
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_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4872
_journal_paper_doi               10.1021/om7004172
_journal_volume                  26
_journal_year                    2007
_chemical_compound_source        methanol/water/dichloromethane
_chemical_formula_moiety         'C12 H18 Ag3 3+, 3(N O3 1-)'
_chemical_formula_sum            'C12 H18 Ag3 N3 O9'
_chemical_formula_weight         671.90
_chemical_melting_point          '423, dec > 433'
_chemical_name_systematic
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 catena[\h^2^,\h^2^,\h^2^-cis-cis-cis-cyclododeca-1,5,9-triene-
 tris(nitrato-silver)]
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                CHS-CC-170-01
_audit_creation_date             2007-02-06
_cell_angle_alpha                90.0
_cell_angle_beta                 100.200(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.1207(1)
_cell_length_b                   12.9571(2)
_cell_length_c                   19.3026(2)
_cell_measurement_reflns_used    64473
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.91
_cell_volume                     1752.78(4)
_computing_cell_refinement       'Denzo / Scalepack (Otwinowski 1997)'
_computing_data_collection       'Collect software (Nonius, 1998)'
_computing_data_reduction        'Denzo / Scalepack (Otwinowski 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD \w-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.3 mm focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52502
_diffrn_reflns_theta_full        33.11
_diffrn_reflns_theta_max         33.11
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.373
_exptl_absorpt_correction_T_max  0.84823
_exptl_absorpt_correction_T_min  0.55699
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'XPREP, Bruker AXS (2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.972
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+2.8681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                6380
_reflns_number_total             6641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om7004172-file001.cif
_cod_data_source_block           5
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4073522