2,8-Dihydroxy-1,3,7,9-tetramethyl-6,12-dihydrodipyrido[1,2-<i>a</i>:1',2'-<i>d</i>]pyrazinediylium dichloride dihydrate
Košutić-Hulita, Nada; Danilovski, Aleksandar; Malešević, Miroslav; Orešić, Marina; Dumić, Miljenko; Acta Crystallographica Section C 56 (2000) 1144–1145; doi:10.1107/S0108270100008313

data_2011341
_publ_section_title
;2,8-Dihydroxy-1,3,7,9-tetramethyl-6,12-dihydrodipyrido[1,2-<i>a</i>:1',2'-<i>d</i>]pyrazinediylium
 dichloride dihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1144
_journal_page_last               1145
_journal_paper_doi               10.1107/S0108270100008313
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C16 H20 N2 O2 2+ , 2Cl - , 2H2 O'
_chemical_formula_sum            'C16 H24 Cl2 N2 O4'
_chemical_formula_weight         379.28
_chemical_name_systematic
;
6,12-Dihydro-2,8-dihydroxy-1,3,7,9-tetramethyl-dipyrido[1,2-a:1',2'-d]
pyrazinediylium dichloride dihydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.15(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.255(15)
_cell_length_b                   6.8650(13)
_cell_length_c                   11.9530(12)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.25
_cell_measurement_theta_min      6.38
_cell_volume                     895.5(12)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996a)'
_computing_data_reduction        'XRED (Stoe & Cie, 1996b)'
_computing_molecular_graphics    'PLATON2000 (Spek, 2000)'
_computing_publication_material  'SHELXL97 and PARST96 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW1100 upgraded by Stoe & Cie'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0206
_diffrn_reflns_av_sigmaI/netI    .0103
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2776
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .385
_exptl_absorpt_correction_T_max  .888
_exptl_absorpt_correction_T_min  .801
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED  (Stoe & Cie, 1996b)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .40
_refine_diff_density_max         .357
_refine_diff_density_min         -.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          .0594
_refine_ls_R_factor_gt           .0477
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0895P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1685
_reflns_number_gt                1146
_reflns_number_total             1388
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1479.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               2011341
_cod_database_fobs_code          2011341