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_7702402
_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        'crystal provided by C. Janiak, Uni FR'
_chemical_formula_moiety         '(C10 H10 N4), Cl2, Ni, (C H3 N O2), (H2 O)'
_chemical_formula_sum            'C11 H15 Cl2 N5 Ni O3'
_chemical_formula_weight         394.867
_chemical_name_common            '[(dmbp)(H2O)NiCl2] . CH3NO2'
_chemical_name_systematic
;Aqua-dichloro(2,2'-dimethyl-4,4'-bipyrimidine)nickel(II) nitromethane 
(1:1)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                Ni_dmbp_Cl_c003_jan
_audit_creation_method           'form98_1/compatible with shelxl97-2'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.69(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.506(3)
_cell_length_b                   7.6665(10)
_cell_length_c                   15.374(3)
_cell_measurement_reflns_used    4979
_cell_measurement_temperature    200(3)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.45
_cell_volume                     1564.3(5)
_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)'
_computing_structure_solution
'SHELXS-97 (G. M. Sheldrick. University of G\"ottingen, Germany, 1997)'
_diffrn_ambient_temperature      200(3)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detection'
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9078
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.6767(5)
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3507
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0409
_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          0.0985
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                2685
_reflns_number_total             3507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            904829d.txt
_cod_data_source_block           c003
_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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7702402
_diffr_source_type               'Spellman DF4 Series'
_diffr_source_power              1.2