1,10-Phenanthrolinium perchlorate
Shang, Run-Ling; Du, Lin; Sun, Bai-Wang; Acta Crystallographica Section E 62 (2006) o2920–o2921; doi:10.1107/S1600536806022069

data_2209701
_publ_section_title
;
 1,10-Phenanthrolinium perchlorate
;
_journal_coeditor_code           WW6478
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2920
_journal_page_last               o2921
_journal_paper_doi               10.1107/S1600536806022069
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C12 H9 N2 +, Cl O4 -'
_chemical_formula_moiety         'C12 H9 N2 +, Cl O4 -'
_chemical_formula_sum            'C12 H9 Cl N2 O4'
_chemical_formula_weight         280.66
_chemical_name_systematic
;
1,10-Phenanthrolinium perchlorate
;
_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                93.16(3)
_cell_angle_beta                 101.41(3)
_cell_angle_gamma                98.08(3)
_cell_formula_units_Z            2
_cell_length_a                   5.8054(12)
_cell_length_b                   9.778(2)
_cell_length_c                   10.628(2)
_cell_measurement_reflns_used    3837
_cell_measurement_temperature    288(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.96
_cell_volume                     583.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      288(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5890
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0799P)^2^+0.1598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                2345
_reflns_number_total             2767
_reflns_threshold_expression     I>2\sI
_cod_data_source_file            ww6478.cif
_cod_data_source_block           I
_cod_database_code               2209701
_cod_database_fobs_code          2209701