Benzotriazole as a structural component in chelating and bridging heterocyclic ligands; ruthenium, palladium, copper and silver complexes
Richardson, Chris; Steel, Peter J.; Dalton Transactions  (2003) 992–; doi:10.1039/b206990c

data_7012031
_publ_section_title
;
 Benzotriazole as a structural component in chelating and bridging
 heterocyclic ligands; ruthenium, palladium, copper and silver
 complexes
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              992
_journal_paper_doi               10.1039/b206990c
_journal_year                    2003
_chemical_formula_sum            'C11 H8 Ag N5 O3'
_chemical_formula_weight         366.09
_chemical_melting_point          224.0(10)
_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                102.377(4)
_cell_angle_beta                 109.288(3)
_cell_angle_gamma                107.132(3)
_cell_formula_units_Z            2
_cell_length_a                   8.308(2)
_cell_length_b                   8.675(2)
_cell_length_c                   9.664(3)
_cell_measurement_temperature    168(2)
_cell_volume                     589.5(3)
_computing_cell_refinement       'SAINT (Siemens 1995)'
_computing_data_collection       'SMART (Siemens 1995)'
_computing_data_reduction        'SAINT (Siemens 1995)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SMART CCD (Siemens 1995)'
_diffrn_measurement_method       'Exposures over 0.5\% \f or \w rotation'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7588
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  0.8328
_exptl_absorpt_correction_T_min  0.4503
_exptl_absorpt_correction_type   'multi scans (SADABS)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.2544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                2206
_reflns_number_total             2387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206990c.txt
_cod_data_source_block           3cr35(complex21)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '223-225' was changed to '224.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012031