A synchrotron-radiation study of the lactone form of rhodamine B at 120K
Kvick, Åke; Vaughan, Gavin B. M.; Wang, Xiqing; Sun, Yuan; Long, Yingcai; Acta Crystallographica Section C 56 (2000) 1232–1233; doi:10.1107/S0108270100008404

data_2011399
_publ_section_title
;
 A synchrotron-radiation study of the lactone form of rhodamine B at
 120K
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1232
_journal_page_last               1233
_journal_paper_doi               10.1107/S0108270100008404
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C28 H30 N2 O3'
_chemical_formula_sum            'C28 H30 N2 O3'
_chemical_formula_weight         442.54
_chemical_melting_point          452
_chemical_name_common            'rhodamine B'
_chemical_name_systematic
;
3,6-bis(diethylamino)-1',3'-dihydrospiro[xanthene-9,3'-isobenzofuran]-1'-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.224(2)
_cell_length_b                   15.523(3)
_cell_length_c                   19.061(4)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.4
_cell_volume                     4738.0(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full .97
_diffrn_measurement_device
;
Bruker SMART CCD area-detector diffractometer with Oxford Cryosystems cooler
(Cosier & Glazer, 1986)
;
_diffrn_measurement_method       '\f scan 0.1\% interval'
_diffrn_radiation_monochromator  'double crystal Si~111~'
_diffrn_radiation_source         'ID11 at ESRF'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .496
_diffrn_reflns_av_R_equivalents  .052
_diffrn_reflns_av_sigmaI/netI    .079
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            49459
_diffrn_reflns_theta_full        18.1
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .052
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .72
_refine_diff_density_min         -.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .880
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         21667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .880
_refine_ls_R_factor_all          .089
_refine_ls_R_factor_gt           .058
_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^)+(0.0878P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .151
_reflns_number_gt                13193
_reflns_number_total             21735
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1410.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011399
_cod_database_fobs_code          2011399