Bis(1,10-phenanthroline-5,6-dione) diaminoglyoxime
Deshpande, Megha S.; Näther, Christian; Bensch, Wolfgang; Kumbhar, Avinash S.; Acta Crystallographica Section E 62 (2006) o5910–o5912; doi:10.1107/S1600536806049397

data_2211278
_publ_section_title
;
 Bis(1,10-phenanthroline-5,6-dione) diaminoglyoxime
;
_journal_coeditor_code           BH2052
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5910
_journal_page_last               o5912
_journal_paper_doi               10.1107/S1600536806049397
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '2C12 H6 N2 O2, C2 H6 N4 O2'
_chemical_formula_moiety         '2(C12 H6 N2 O2), (C2 H6 N4 O2)'
_chemical_formula_sum            'C26 H18 N8 O6'
_chemical_formula_weight         538.48
_chemical_name_systematic
;
Bis(1,10-phenanthroline-5,6-dione) diaminoglyoxime
;
_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           SHELXL97
_cell_angle_alpha                78.712(16)
_cell_angle_beta                 81.427(15)
_cell_angle_gamma                68.269(15)
_cell_formula_units_Z            1
_cell_length_a                   7.1513(8)
_cell_length_b                   9.3637(14)
_cell_length_c                   9.6271(12)
_cell_measurement_reflns_used    2741
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3.5
_cell_volume                     585.18(15)
_computing_cell_refinement       'IPDS Program Package'
_computing_data_collection       'IPDS Program Package (Stoe & Cie, 1998)'
_computing_data_reduction        'IPDS Program Package'
_computing_molecular_graphics
;
SHELXTL (Bruker, 1998) and DIAMOND (Brandenburg, 1999)
;
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       \f
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3472
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             278
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0876P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                1395
_reflns_number_total             1991
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2052.cif
_cod_data_source_block           I
_cod_original_cell_volume        585.18(13)
_cod_database_code               2211278
_cod_database_fobs_code          2211278