<i>N</i>-[9-(2-Ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3-xanthenylidene]ethylammonium Iodide Monohydrate
Hoong-Kun Fun; Kandasamy Chinnakali; Kandasamy Sivakumar; Cai-Ming Lu; Ren-Gen Xiong; Xiao-zeng You; Acta Crystallographica Section C 53 (1997) 1619–1620; doi:10.1107/S0108270197009360

data_2006707
_publ_section_title
;<i>N</i>-[9-(2-Ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethyl-3-xanthenylidene]ethylammonium
 Iodide Monohydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1619
_journal_page_last               1620
_journal_paper_doi               10.1107/S0108270197009360
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C28 H31 N2 O3 1+ , I 1- , H2 O'
_chemical_formula_sum            'C28 H33 I N2 O4'
_chemical_formula_weight         588.48
_chemical_name_systematic
;
9-[2-(Ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-
xanthylium Iodide Monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.922(2)
_cell_length_b                   15.157(2)
_cell_length_c                   23.606(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.55
_cell_measurement_theta_min      2.06
_cell_volume                     5339.0(12)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\q/2\q 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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            6613
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   'empirical \y scans (XSCANS; Siemens, 1994)'
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.984
_refine_ls_goodness_of_fit_obs   1.199
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_restrained_S_obs      1.199
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_obs          .0596
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1225P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2024
_refine_ls_wR_factor_obs         .1788
_reflns_number_observed          3082
_reflns_number_total             5499
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1330.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1225P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1225P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006707