9,10-Bis(1-pyridiniomethyl)anthracene Dichloride–Methanol–Water (1/2/1)
Bryan, J. C.; Gakh, A. A.; Sachleben, R. A.; Acta Crystallographica Section C 52 (1996) 3091–3093; doi:10.1107/S0108270196011432

data_2005724
_publ_section_title
;
 9,10-Bis(1-pyridiniomethyl)anthracene Dichloride--Methanol--Water
 (1/2/1)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3091
_journal_page_last               3093
_journal_paper_doi               10.1107/S0108270196011432
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C26 H22 N2 2+, 2Cl 1-, 2C H4 O, H2 O'
_chemical_formula_sum            'C28 H32 Cl2 N2 O3'
_chemical_formula_weight         515.46
_chemical_name_systematic
;
9,10-bis(1-pyridylmethyl)anthracene dichloride dimethanol water 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_type_scat_source
;
International Tables for Crystallography (1992, Vol. C,
Tables 4.2.6.8 and 6.1.1.4)
;
_cell_angle_alpha                65.22(2)
_cell_angle_beta                 81.60(2)
_cell_angle_gamma                81.69(3)
_cell_formula_units_Z            4
_cell_length_a                   10.659(5)
_cell_length_b                   15.827(6)
_cell_length_c                   17.315(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      10.3
_cell_volume                     2612.3(17)
_diffrn_ambient_temperature      163(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9865
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        5.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.28
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   'empirical via \y scans (Siemens, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.01
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         9182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.075
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(Fo^2^) + (0.0632P)^2^ + 0.5942P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.118
_refine_ls_wR_factor_obs         0.101
_reflns_number_observed          6252
_reflns_number_total             9182
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1271.cif
_cod_data_source_block           bk1271
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2612.3(18)
_cod_original_formula_sum        ' C28 H32 Cl2 N2 O3'
_cod_database_code               2005724