<i>rac</i>-Bis{[1-(9,9-dioxo-10<i>H</i>-phenothiazin-10-yl)-2-propyl]dimethylammonium} terephthalate trihydrate
Zhu, Dong-Xia; Sun, Wei; Yang, Gui-Fu; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) o4830–o4830; doi:10.1107/S1600536807058916

data_2216847
_publ_section_title
;<i>rac</i>-Bis{[1-(9,9-dioxo-10<i>H</i>-phenothiazin-10-yl)-2-propyl]dimethylammonium}
 terephthalate trihydrate
;
_journal_coeditor_code           XU2369
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4830
_journal_page_last               o4830
_journal_paper_doi               10.1107/S1600536807058916
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2C17 H21 N2 O2 S +, C8 H4 O4 2-, 3H2 O'
_chemical_formula_moiety         '2(C17 H21 N2 O2 S +), C8 H4 O4 2-, 3(H2 O)'
_chemical_formula_sum            'C42 H52 N4 O11 S2'
_chemical_formula_weight         853.00
_chemical_name_systematic
;
rac-bis{[1-(9,9-dioxo-10H-phenothiazin-10-yl)-2-propyl]dimethylammonium}
terephthalate trihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.793(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.309(2)
_cell_length_b                   7.2258(6)
_cell_length_c                   25.315(2)
_cell_measurement_reflns_used    2051
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      2.4
_cell_volume                     4261.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SWART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'X-Seed (Barbour, 2001) and OLEX (Dolomanov <i>et al.</i>,  2003)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX2 area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12300
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.61
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4830
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0868P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                3132
_reflns_number_total             4830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2369.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        4261.7(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216847
_cod_database_fobs_code          2216847