Synthesis and crystal structure of three-coordinated silver(I) and copper(I) complexes with N2P binding set containing a novel tripodal ligand: 1,3,5-tris(benzimidazol-2-ylmethyl)benzene
Sun, Wei-Yin; Xie, Jin; Mei, Yu-Hua; Yu, Kai-Bei; New Journal of Chemistry 24 (2000) 519–; doi:10.1039/b002450n

data_7051312
_publ_section_title
;
 Synthesis and crystal structure of three-coordinated silver(I) and
 copper(I) complexes with N2P binding set containing a novel tripodal
 ligand: 1,3,5-tris(benzimidazol-2-ylmethyl)benzene
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              519
_journal_paper_doi               10.1039/b002450n
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C49 H45 Ag N7 O5 P'
_chemical_formula_weight         950.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 118.610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.504(4)
_cell_length_b                   20.498(3)
_cell_length_c                   19.688(3)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.28
_cell_measurement_theta_min      3.83
_cell_volume                     9036(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8686
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        7.13
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.8540
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.00007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.859
_refine_ls_goodness_of_fit_obs   1.038
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_restrained_S_obs      1.038
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_obs          0.0409
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1022
_refine_ls_wR_factor_obs         0.0898
_reflns_number_observed          4822
_reflns_number_total             7973
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002450n.txt
_cod_data_source_block           '[Ag(tbib)(PPh3)]NO3.CH3OH.H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        9035.8(24)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7051312