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_7702403
_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_formula_moiety         'Cu, 2(N O3), (C10 H10 N4)'
_chemical_formula_sum            'C5 H5 Cu0.5 N3 O3'
_chemical_formula_weight         186.89
_chemical_name_common            '[Cu (N O3)2 (C10 H10 N4)]'
_chemical_name_systematic
;(\m-2,2'-dimethyl-4,4'-bipyrimidine)-dinitrato-copper(II) 
 ? 
;
_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                82.29(8)
_cell_angle_beta                 83.07(8)
_cell_angle_gamma                67.23(8)
_cell_formula_units_Z            2
_cell_length_a                   6.111(8)
_cell_length_b                   7.445(8)
_cell_length_c                   9.335(8)
_cell_measurement_temperature    294(2)
_cell_volume                     387.0(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2009
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue-violet
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             189
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.033
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_restrained_S_obs      1.033
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_obs          0.0726
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1271P)^2^+0.5222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2087
_refine_ls_wR_factor_obs         0.1784
_reflns_number_observed          1504
_reflns_number_total             1759
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904829d.txt
_cod_data_source_block           kplr
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1271P)^2^+0.5222P] 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^)+(0.1271P)^2^+0.5222P] 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        387.0(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C5 H5 Cu0.50 N3 O3'
_cod_database_code               7702403