1,5-Dihydro-3-(4,7-dihydro-1,3-dioxepin-2-yl)-8-methyl-3<i>H</i>-[1,3]dioxepino[5,6-<i>c</i>]pyridinium-9-ol maleate
Vinković, M.; Dumić, M.; Kamenar, B.; Acta Crystallographica Section C 49 (1993) 1659–1661; doi:10.1107/S0108270193002422

data_2001400
_publ_section_title
;1,5-Dihydro-3-(4,7-dihydro-1,3-dioxepin-2-yl)-8-methyl-3<i>H</i>-[1,3]dioxepino[5,6-<i>c</i>]pyridinium-9-ol
 maleate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1659
_journal_page_last               1661
_journal_paper_doi               10.1107/S0108270193002422
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C18 H21 N O9 '
_chemical_formula_sum            'C18 H21 N O9'
_chemical_formula_weight         394.36
_chemical_name_systematic
;
1,5-Dihydro-3-(4,7-dihydro-1,3-dioxepin-2-yl)-8-methyl-3H-[1,3]-
-dioxepino[5,6-c]pyridinium-9-ol maleate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.61(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.465(3)
_cell_length_b                   20.720(7)
_cell_length_c                   13.717(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293
_cell_measurement_theta_max      10
_cell_measurement_theta_min      6
_cell_volume                     1828.7(12)
_computing_cell_refinement       'Philips PW1100/10 software 1974'
_computing_data_collection       'Philips PW1100/10 software 1974'
_computing_data_reduction        'STRUFA (ZOAK7; Vickovi\'c, 1975'
_computing_molecular_graphics    'PLUTON (Spek, 1982)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'MULTAN80 (Main et al.,1980)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW 1100 diffractometer'
_diffrn_measurement_method       ' \q-2\q '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5666
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        6.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.139
_refine_ls_hydrogen_treatment
; refU except refxyz for H1C6, H2C6, H3C6 and refall for
  H1M, H1O1, H1N
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         1152
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         -0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1.977/[\s^2^(F)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          1152
_reflns_number_total             1198
_reflns_observed_criterion       'refl observed if F > 2.0\s(F)'
_cod_data_source_file            ka1031.cif
_cod_data_source_block           ka1031_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (29
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (22
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (48
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (38
times).

'_geom_torsion_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (111 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (29
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (22
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (48
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (38
times).

'_geom_torsion_publ_flag' value 'No' changed to 'no'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (111
times).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1.977/[\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=1.977/[\s^2^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1829.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H21 N O9 '
_cod_database_code               2001400