Synthesis and crystal structures of silver(i), palladium(ii), zinc(ii) and cobalt(ii) complexes of the ditoptic ligand 1,3-bis(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene
Liu, Hong-Ke; Hu, Jun; Wang, Tian-Wei; Yu, Xiao-Lan; Liu, Jun; Kang, Beisheng; Journal of the Chemical Society, Dalton Transactions  (2001) 3534–; doi:10.1039/b104833n

data_7702667
_publ_section_title
;
 Synthesis and crystal structures of silver(i), palladium(ii), zinc(ii)
 and cobalt(ii) complexes of the ditoptic ligand
 1,3-bis(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3534
_journal_paper_doi               10.1039/b104833n
_journal_year                    2001
_chemical_formula_sum            'C38 H46 Ag2 F12 N10 P2'
_chemical_formula_weight         1148.51
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                98.37(3)
_cell_angle_beta                 101.74(3)
_cell_angle_gamma                102.62(3)
_cell_formula_units_Z            2
_cell_length_a                   8.799(2)
_cell_length_b                   9.907(2)
_cell_length_c                   13.853(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1130.7(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6383
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    1.028
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.075
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.001
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_obs          0.0757
_refine_ls_shift/esd_max         0.199
_refine_ls_shift/esd_mean        0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2532
_refine_ls_wR_factor_obs         0.2062
_reflns_number_observed          3157
_reflns_number_total             4748
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b104833n.txt
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.1564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1130.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702667