Two 4-nitropyridine <i>N</i>-oxide adducts: (C~5~H~4~N~2~O~3~)~2~.AgNO~3~ and (C~5~H~4~N~2~O~3~)~2~.Co(NO~3~)~2~.4H~2~O
Bagieu-Beucher, Muriel; Le Fur, Yvette; Levy, Jean-Pierre; Pécaut, Jacques; Acta Crystallographica Section C 50 (1994) 1079–1084; doi:10.1107/S0108270193012119

data_2009897
_publ_section_title
;
 Two 4-nitropyridine <i>N</i>-oxide adducts:
 (C~5~H~4~N~2~O~3~)~2~.AgNO~3~ and
 (C~5~H~4~N~2~O~3~)~2~.Co(NO~3~)~2~.4H~2~O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1079
_journal_page_last               1084
_journal_paper_doi               10.1107/S0108270193012119
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '(C5 H4 N2 O3 )2 , Co (N O3)2, 4H2 O'
_chemical_formula_sum            'C10 H16 Co N6 O16'
_chemical_formula_weight         535.20
_chemical_name_systematic
;
bis(4-nitropyridine N-oxide)cobalt nitrate tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.91(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.095(3)
_cell_length_b                   11.384(2)
_cell_length_c                   8.408(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      10.4
_cell_volume                     1035.1(4)
_computing_cell_refinement       'Enraf-Nonius CAD4 software'
_computing_data_collection       'Enraf-Nonius CAD4 software'
_computing_data_reduction        'SDP (Enraf-Nonius, 1977)'
_computing_molecular_graphics    'MolView (Cense, 1989)'
_computing_publication_material  SDP
_computing_structure_refinement  SDP
_computing_structure_solution
'MULTAN77 (Main, Lessinger, Woolfson, Germain & Declercq, 1977)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5608
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1545
_diffrn_reflns_reduction_process 'SDP system'
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.506
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       prism
_exptl_crystal_F_000             543
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         .178
_refine_diff_density_min         -.232
_refine_ls_goodness_of_fit_all   0.630
_refine_ls_goodness_of_fit_obs   0.630
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    O
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1440
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .024
_refine_ls_R_factor_obs          .024
_refine_ls_shift/esd_max         .08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .027
_refine_ls_wR_factor_obs         .027
_reflns_observed_criterion       'no reject'
_cod_data_source_file            pa1074.cif
_cod_data_source_block           2
_cod_depositor_comments
;
 Changing the value of the _atom_site_type_symbol data
 item for hydrogen atoms from '?' to 'H'.

 Antanas Vaitkus,
 2017-01-15

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1035.2(8)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2009897