Co-ordination engineering: when can one speak of an “understanding”? Case study of the multidentate ligand 2,2′-dimethyl-4,4′-bipyrimidine †
Janiak, Christoph; Uehlin, Lars; Wu, He-Ping; Klüfers, Peter; Piotrowski, Holger; Scharmann, Tobias G.; Journal of the Chemical Society, Dalton Transactions  (1999) 3121–; doi:10.1039/a904829d

data_7702407
_publ_section_title
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 Co-ordination engineering: when can one speak of an
 &#x201C;understanding&#x201D;? Case study of the multidentate ligand
 2,2&#x2032;-dimethyl-4,4&#x2032;-bipyrimidine&#x200A;&#x2020;
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3121
_journal_paper_doi               10.1039/a904829d
_journal_year                    1999
_chemical_compound_source        'C. Janiak, Uni Freiburg'
_chemical_formula_moiety         '3Ag, 3(N O3), 2(C10 H10 N4)'
_chemical_formula_sum            'C10 H10 Ag1.5 N5.5 O4.5'
_chemical_formula_weight         441.04
_chemical_name_common            '[Ag3 (N O3)3 (C10 H10 N4)2]'
_chemical_name_systematic
bis(\m3-2,2'-dimethyl-4,4'-bipyrimidine)-tris(\m3-nitrato)-trisilver(I)
_space_group_IT_number           50
_space_group_name_Hall           '-P 2a 2c'
_space_group_name_H-M_alt        'P c n a :2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c n a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.068(8)
_cell_length_b                   21.811(15)
_cell_length_c                   19.408(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2992(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P21'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.5884
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3483
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.759
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.454
_refine_ls_goodness_of_fit_obs   2.002
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3407
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.652
_refine_ls_restrained_S_obs      2.065
_refine_ls_R_factor_all          0.2154
_refine_ls_R_factor_obs          0.0973
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3477
_refine_ls_wR_factor_obs         0.2336
_reflns_number_observed          1130
_reflns_number_total             3453
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904829d.txt
_cod_data_source_block           dmbp12
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^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^)+(0.1000P)^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        2992.1(46)
_cod_original_sg_symbol_H-M      Pcna
_cod_original_formula_sum        'C10 H10 Ag1.50 N5.50 O4.50'
_cod_database_code               7702407