Photosensitive azobispyridine gold(i) and silver(i) complexes
Bardají, Manuel; Barrio, Mónica; Espinet, Pablo; Dalton Transactions 40 (2011) 2570–; doi:10.1039/c0dt01167c

data_7014797
_publ_section_title
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 Photosensitive azobispyridine gold(i) and silver(i) complexes
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2570
_journal_paper_doi               10.1039/c0dt01167c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C48 H38 Ag2 F6 N4 O6 P2 S2'
_chemical_formula_weight         1222.62
_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                101.554(11)
_cell_angle_beta                 103.206(11)
_cell_angle_gamma                93.791(12)
_cell_formula_units_Z            1
_cell_length_a                   9.362(6)
_cell_length_b                   10.197(6)
_cell_length_c                   14.119(9)
_cell_measurement_temperature    298(2)
_cell_volume                     1276.8(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12646
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.818676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; a Program for Absorption Correction with the
Siemens SMART system (1996).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                3043
_reflns_number_total             6189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01167C.TXT
_cod_data_source_block           mba25bm
_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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_cell_volume        1276.8(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014797