2-{(<i>E</i>)-[1-(2-Hydroxyethyl)-3,3-dimethyl-3<i>H</i>-indol-1-ium-2-yl]vinyl}-6-hydroxymethyl-4-nitrophenolate dihydrate
Rodriguez, Mark A.; O'Bryan, Greg; Andrzejewski, William J.; McElhanon, James R.; Acta Crystallographica Section E 65 (2009) o1906–o1907; doi:10.1107/S1600536809027238

data_2222695
_publ_section_title
;2-{(<i>E</i>)-[1-(2-Hydroxyethyl)-3,3-dimethyl-3<i>H</i>-indol-1-ium-2-yl]vinyl}-6-hydroxymethyl-4-nitrophenolate
 dihydrate
;
_journal_coeditor_code           GK2221
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1906
_journal_page_last               o1907
_journal_paper_doi               10.1107/S1600536809027238
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C21 H22 N2 O5, 2H2 O'
_chemical_formula_moiety         'C21 H22 N2 O5, 2(H2 O)'
_chemical_formula_sum            'C21 H26 N2 O7'
_chemical_formula_weight         418.44
_chemical_name_systematic
;
2-{(<i>E</i>)-[1-(2-Hydroxyethyl)-3,3-dimethyl-3<i>H</i>-indol-1-ium-2-
yl]vinyl}-6-hydroxymethyl-4-nitrophenolate dihydrate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.603(5)
_cell_angle_beta                 101.639(6)
_cell_angle_gamma                102.140(7)
_cell_formula_units_Z            2
_cell_length_a                   7.377(2)
_cell_length_b                   8.868(2)
_cell_length_c                   16.817(5)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     1044.8(5)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics
;
XSHELL (Bruker, 2000) and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'XSHELL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7525
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.9810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1999)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      1.31(8)
_exptl_crystal_density_method    picnometer
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.0096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                2472
_reflns_number_total             3651
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2221.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.

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 
;
_cod_database_code               2222695
_cod_database_fobs_code          2222695