Anion dependent mesomorphism in coordination networks based on 2,2′-bipyridine silver(i) complexes
Bellusci, Anna; Ghedini, Mauro; Giorgini, Loris; Gozzo, Fabia; Szerb, Elisabeta I.; Crispini, Alessandra; Pucci, Daniela; Dalton Transactions  (2009) 7381–7389; doi:10.1039/b906178a

data_7002143
_publ_section_title
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 Anion dependent mesomorphism in coordination networks based on
 2,2&#x2032;-bipyridine silver(i) complexes
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7381
_journal_page_last               7389
_journal_paper_doi               10.1039/b906178a
_journal_year                    2009
_chemical_formula_moiety         '(C36 H36 Ag2 N6) 2(CF3SO3) (CHCl3)'
_chemical_formula_sum            'C39 H37 Ag2 Cl3 F6 N6 O6 S2'
_chemical_formula_weight         1185.96
_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                90.056(15)
_cell_angle_beta                 104.393(16)
_cell_angle_gamma                104.420(17)
_cell_formula_units_Z            2
_cell_length_a                   12.137(6)
_cell_length_b                   13.229(5)
_cell_length_c                   16.280(8)
_cell_measurement_reflns_used    4743
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.93
_cell_measurement_theta_min      2.47
_cell_volume                     2447(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15691
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+1.7679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                5666
_reflns_number_total             8121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906178a.txt
_cod_data_source_block           (M2)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               7002143