2,4-Dimethyl-(1<i>H</i>)-naphtho[2,3-<i>b</i>][1,5]diazepinium chloride monohydrate
Rodier, N.; Agafonov, V.; Dubois, P.; Mariaud, M.; Levillain, P.; Cense, J. M.; Acta Crystallographica Section C 49 (1993) 156–159; doi:10.1107/S0108270192008618

data_2002097
_publ_section_title
;
 2,4-Dimethyl-(1<i>H</i>)-naphtho[2,3-<i>b</i>][1,5]diazepinium
 chloride monohydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              156
_journal_page_last               159
_journal_paper_doi               10.1107/S0108270192008618
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C15 H15 N2 1+,Cl 1-,H2 O1'
_chemical_formula_sum            'C15 H17 Cl N2 O'
_chemical_formula_weight         276.78
_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           IntTabIV
_cell_angle_alpha                98.790(10)
_cell_angle_beta                 105.260(10)
_cell_angle_gamma                115.230(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2760(10)
_cell_length_b                   7.0910(10)
_cell_length_c                   11.3800(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      28.61
_cell_measurement_theta_min      11.44
_cell_volume                     689.50(17)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1926
_diffrn_reflns_theta_max         58
_diffrn_standards_decay_%        10.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.416
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       'Approximately parallelepipedic'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.25(4)
_refine_diff_density_min         -0.19(4)
_refine_ls_extinction_coef       1.2E-6(7)
_refine_ls_extinction_method     'Stout \& Jensen, 1968'
_refine_ls_goodness_of_fit_obs   1.75
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     224
_refine_ls_number_reflns         1399
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1399
_reflns_number_total             1926
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            pa1013.cif
_cod_data_source_block           pa1013_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        689.5(4)
_cod_original_formula_sum        'C15 H17 Cl1 N2 O1'
_cod_database_code               2002097