Solid-state photoreactivity of 9-substituted acridizinium bromide salts
Stratford, Samuel A.; Arhangelskis, Mihails; Bučar, Dejan-Krešimir; Jones, William; CrystEngComm 16 (2014) 10830–; doi:10.1039/C4CE01622J

data_7218499
_publ_section_title
;
 Solid-state photoreactivity of 9-substituted acridizinium bromide salts
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10830
_journal_paper_doi               10.1039/C4CE01622J
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C13 H9 Cl N 1+, Br 1-, 0.75(H2 O)'
_chemical_formula_sum            'C13 H10.5 Br Cl N O0.75'
_chemical_formula_weight         308.08
_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_date             2014-08-24T22:48:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                109.027(2)
_cell_angle_beta                 94.230(2)
_cell_angle_gamma                105.253(2)
_cell_formula_units_Z            4
_cell_length_a                   9.5818(3)
_cell_length_b                   11.4519(3)
_cell_length_c                   12.5667(4)
_cell_measurement_temperature    298(2)
_cell_volume                     1238.29(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16387
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    3.514
_exptl_absorpt_correction_T_max  0.539
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4355
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0429P)^2^+1.2826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                3284
_reflns_number_total             4355
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce01622j2.cif
_cod_data_source_block           9-Cl
_cod_depositor_comments
'Adding full bibliography for 7218498--7218505.cif.'
_cod_original_cell_volume        1238.29(6)
_cod_original_formula_sum        'C13 H10.50 Br Cl N O0.75'
_cod_database_code               7218499