Bis(1,10-phenanthroline-5,6-dione-κ^2^<i>N</i>,<i>N</i>')silver(I) 2-hydroxy-3,5-dinitrobenzoate
Wang, Shen-Tang; Che, Guang-Bo; Liu, Chun-Bo; Wang, Xing; Liu, Ling; Acta Crystallographica Section E 68 (2012) m76–; doi:10.1107/S1600536811053785

data_2233310
_publ_section_title
;
 Bis(1,10-phenanthroline-5,6-dione-\k^2^<i>N</i>,<i>N</i>')silver(I)
 2-hydroxy-3,5-dinitrobenzoate
;
_journal_coeditor_code           VN2025
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m76
_journal_paper_doi               10.1107/S1600536811053785
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C24 H12 Ag N4 O4, C7 H3 N2 O7'
_chemical_formula_sum            'C31 H15 Ag N6 O11'
_chemical_formula_weight         755.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.757(2)
_cell_length_b                   18.297(4)
_cell_length_c                   13.223(3)
_cell_measurement_reflns_used    5197
_cell_measurement_temperature    173.5
_cell_measurement_theta_max      25.370
_cell_measurement_theta_min      3.17
_cell_volume                     2761.1(11)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2007)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2007)'
_computing_molecular_graphics
'<i>SHELXTL</i> (Sheldrick, 2008) and  <i>DIAMOND</i> (Brandenburg, 1999)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL-97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.5
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12726
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         3.17
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.9100
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.719
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5013
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0829
_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^)+(0.0354P)^2^+13.4705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1633
_reflns_number_gt                3914
_reflns_number_total             5059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            vn2025.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233310
_cod_database_fobs_code          2233310