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_7702406
_publ_section_title
;
 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        'crstal provided by C. Janiak, Uni FR'
_chemical_formula_moiety         '(C10 H10 N4),(N O3),Ag'
_chemical_formula_sum            'C10 H10 Ag N5 O3'
_chemical_formula_weight         356.086
_chemical_name_common            '[Ag(dmbp)(NO3)]'
_chemical_name_systematic
\m-(2,2'-dimethyl-4,4'-bipyrimidine)-\m-nitrato-silver(I)
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_block_code                Ag_dmbp_NO3_c046_jan
_audit_creation_method           'form98_1/compatible with shelxl97-2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_volume                     1162.2(16)
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_collection       'Stoe IPDS software'
_computing_data_reduction        'Stoe IPDS software'
_computing_molecular_graphics
;ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal 
Ellipsoid
 Plot Program for Crystal Structure Illustrations, Oak Ridge National
 Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, 
Univ.
 Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg 
(Breisgau),
 Germany, 1995).
;
_computing_publication_material
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 
version).
--- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'
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'SHELXS-97 (G. M. Sheldrick. University of G\"ottingen, Germany, 1997)'
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.035(3)
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.485
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                1040
_reflns_number_total             1336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            904829d.txt
_cod_data_source_block           c046
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7702406
_diffr_source_type               'Spellman DF4 Series'
_diffr_source_power              2.0
_diffr_source_voltage            50
_diffr_source_current            40
_kl_diffrn_detector_area_phi_start 0
_kl_diffrn_detector_area_phi_end 118
_kl_diffrn_detector_area_phi_incr 1.0
_kl_diffrn_detector_area_expos_time 6
_kl_diffrn_detector_area_plate_dist 60
_kl_diffrn_detector_area_profile_funct dynamic