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_7702670
_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            'C42 H58 Cl2 Co N10 O10'
_chemical_formula_weight         992.82
_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-97
_cell_angle_alpha                84.90(3)
_cell_angle_beta                 87.80(3)
_cell_angle_gamma                65.80(3)
_cell_formula_units_Z            1
_cell_length_a                   11.430(2)
_cell_length_b                   11.790(2)
_cell_length_c                   11.820(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1447.1(6)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8172
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             445
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1927P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2510
_refine_ls_wR_factor_ref         0.2749
_reflns_number_gt                3799
_reflns_number_total             5819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104833n.txt
_cod_data_source_block           Compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1447.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702670