On the electronic structure of nitro-substituted bipyridines and their platinum complexes.
Murray, Paul R.; Crawford, Stephen; Dawson, Alice; Delf, Alexander; Findlay, Calum; Jack, Lorna; McInnes, Eric J. L.; Al-Musharafi, Salma; Nichol, Gary S.; Oswald, Iain; Yellowlees, Lesley J.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 201–207; doi:10.1039/c1dt11456e

data_7017787
_publ_section_title
;
 On the electronic structure of nitro-substituted bipyridines and their
 platinum complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              201
_journal_page_last               207
_journal_paper_doi               10.1039/c1dt11456e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         (C10H6N4O4).(C4H8O2)
_chemical_formula_sum            'C14 H14 N4 O6'
_chemical_formula_weight         334.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                85.2000(10)
_cell_angle_beta                 87.9100(10)
_cell_angle_gamma                66.0050(10)
_cell_formula_units_Z            1
_cell_length_a                   6.4941(6)
_cell_length_b                   6.5761(6)
_cell_length_c                   9.3664(8)
_cell_measurement_reflns_used    2575
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      3.4
_cell_volume                     364.15(6)
_computing_cell_refinement       'Bruker SAINT'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Bruker Smart'
_diffrn_measurement_method       '\w 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  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3240
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.812777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             174
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.12(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+0.0993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                1628
_reflns_number_total             1686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11456e.txt
_cod_data_source_block           prm067
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017787