(8-Dimethylamino-1-naphthyl)dimethylammonium 3-carboxy-1,4,5,-6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylate hydrate
Keller, Daphne E.; Kooijman, Huub; Scheurs, Antoine M. M.; Kroon, Jan; Grech, Eugeniusz; Acta Crystallographica Section C 56 (2000) 479–480; doi:10.1107/S0108270100000664

data_2010790
_publ_section_title
;
 (8-Dimethylamino-1-naphthyl)dimethylammonium
 3-carboxy-1,4,5,-6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2-carboxylate
 hydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              479
_journal_page_last               480
_journal_paper_doi               10.1107/S0108270100000664
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C14 H19 N2 + C9 H3 Cl6 O4 - , H2 O'
_chemical_formula_moiety         'C14 H19 N2 + C9 H3 Cl6 O4 - , H2 O'
_chemical_formula_sum            'C23 H24 Cl6 N2 O5'
_chemical_formula_weight         621.17
_chemical_name_systematic
;
(8-dimethylamino-1-naphthyl)dimethylammonium
3-carboxy-1,4,5,6,7,7-hexachloro-bicyclo[2.2.1]hept-5-ene-2-carboxylate
hydrate (1:1:1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.200(7)
_cell_angle_beta                 91.680(6)
_cell_angle_gamma                101.350(6)
_cell_formula_units_Z            2
_cell_length_a                   8.7122(5)
_cell_length_b                   12.8097(11)
_cell_length_c                   13.7023(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.31
_cell_measurement_theta_min      12.65
_cell_volume                     1368.3(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1998)'
_computing_publication_material  'SHELXL97 and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  \b-filter
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .036
_diffrn_reflns_av_sigmaI/netI    .042
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13079
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .665
_exptl_absorpt_correction_T_max  .819
_exptl_absorpt_correction_T_min  .745
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(PLATON; Spek, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .6
_exptl_crystal_size_min          .3
_refine_diff_density_max         .32
_refine_diff_density_min         -.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .998
_refine_ls_R_factor_all          .070
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.5928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .107
_reflns_number_gt                4286
_reflns_number_total             6272
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1360.cif
_cod_data_source_block           I
_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.

'_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 (33
times).

'_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 (10 times).

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.

'_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 (33
times).

'_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 (10
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 (11
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 (39 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1368.32(19)
_cod_database_code               2010790
_cod_database_fobs_code          2010790