A study of the effects of subunit pre-orientation for diarylpyrrole esters; design of new aryl-heteroaryl fluorescent sensors
John Killoran; John F. Gallagher; Paul V. Murphy; Donal F. O'Shea; New Journal of Chemistry 29 (2005) 1258–; doi:10.1039/b507669b

data_7050009
_publ_section_title
;
 A study of the effects of subunit pre-orientation for diarylpyrrole
 esters; design of new aryl-heteroaryl fluorescent sensors
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1258
_journal_paper_doi               10.1039/b507669b
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         'C23 H26 N2 O2'
_chemical_formula_sum            'C23 H26 N2 O2'
_chemical_formula_weight         362.46
_chemical_melting_point          432
_chemical_name_common
;
3-(4-Dimethylamino-2,6-dimethyl-phenyl)-5-phenyl-1H-pyrrole-2-
carboxylic acid ethyl ester
;
_chemical_name_systematic
;
3-(4-Dimethylamino-2,6-dimethyl-phenyl)-5-phenyl-1H-pyrrole-2-carboxylic
acid ethyl ester

;
_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                83.46(2)
_cell_angle_beta                 81.780(10)
_cell_angle_gamma                79.74(2)
_cell_formula_units_Z            2
_cell_length_a                   7.861(2)
_cell_length_b                   9.401(3)
_cell_length_c                   14.244(3)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      6.1
_cell_volume                     1020.9(5)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 2002), ORTEX (McArdle, 1995)'
_computing_publication_material  'PLATON (Spek, 2002), PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       /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  0.023
_diffrn_reflns_av_sigmaI/netI    0.045
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4454
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 296
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.47
_refine_diff_density_rms         0.11
_refine_ls_extinction_coef       0.004(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3604
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.214
_refine_ls_R_factor_gt           0.154
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2P)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_reflns_number_gt                1979
_reflns_number_total             3604
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b507669b.txt
_cod_data_source_block           (IIIa)
_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 
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7050009