Two rhodamine derivatives: 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthylium chloride monohydrate and 3,6-diamino-9-[2-(methoxycarbonyl)phenyl]xanthylium chloride trihydrate
Adhikasavalu, D. N.; Mastropaolo, Donald; Camerman, Arthur; Camerman, Norman; Acta Crystallographica Section C 57 (2001) 657–659; doi:10.1107/S0108270101003675

data_2011965
_publ_section_title
;
 Two rhodamine derivatives:
 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethylxanthylium
 chloride monohydrate and
 3,6-diamino-9-[2-(methoxycarbonyl)phenyl]xanthylium chloride
 trihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              657
_journal_page_last               659
_journal_paper_doi               10.1107/S0108270101003675
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C21 H17 N2 O3 +, Cl -, 3H2 O'
_chemical_formula_sum            'C21 H23 Cl N2 O6'
_chemical_formula_weight         434.88
_chemical_name_common            Rhodamine-123
_chemical_name_systematic
;
 9-[2-(methoxycarbonyl)phenyl]-3,6-diamio-
xanthylium chloride 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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.409(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5624(14)
_cell_length_b                   21.468(3)
_cell_length_c                   15.427(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     4471.7(12)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Xray76 (Stewart, 1976)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0414
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_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .209
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         .414
_refine_diff_density_min         -.197
_refine_ls_extinction_coef       .0030(8)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.045
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
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_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          .1202
_refine_ls_R_factor_gt           .0715
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1558P)^2^+2.1805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .2683
_reflns_number_gt                2256
_reflns_number_total             3924
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1307.cif
_cod_data_source_block           II
_cod_original_cell_volume        4471.5(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011965
_cod_database_fobs_code          2011965