9-(2-Pyridylmethoxy)-1,10-phenanthrolin-1-ium perchlorate methanol solvate
Zhang, Shi Guo; Hou, Chao; Acta Crystallographica Section E 64 (2008) o1450–; doi:10.1107/S1600536808020606

data_2218893
_publ_section_title
;
 9-(2-Pyridylmethoxy)-1,10-phenanthrolin-1-ium perchlorate methanol
 solvate
;
_journal_coeditor_code           BQ2085
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1450
_journal_paper_doi               10.1107/S1600536808020606
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H14 N3 O +, Cl O4 -, C H4 O'
_chemical_formula_moiety         'C18 H14 N3 O +, Cl O4 -, C H4 O'
_chemical_formula_sum            'C19 H18 Cl N3 O6'
_chemical_formula_weight         419.81
_chemical_name_systematic
;
9-(2-Pyridylmethoxy)-1,10-phenanthrolin-1-ium perchlorate methanol solvate
;
_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                110.003(3)
_cell_angle_beta                 94.999(3)
_cell_angle_gamma                105.304(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0765(15)
_cell_length_b                   10.597(2)
_cell_length_c                   14.164(3)
_cell_measurement_reflns_used    1588
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.864
_cell_measurement_theta_min      3.0435
_cell_volume                     944.1(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5027
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.9570
_exptl_absorpt_correction_T_min  0.9123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0858P)^2^+0.2952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1639
_reflns_number_gt                2695
_reflns_number_total             3504
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2085.cif
_cod_data_source_block           I
_cod_database_code               2218893
_cod_database_fobs_code          2218893