'On-off-on' fluorescent indicators of pH windows based on three separated components.
Pallavicini, Piersandro; Amendola, Valeria; Massera, Chiara; Mundum, Etienne; Taglietti, Angelo; Chemical communications (Cambridge, England)  (2002) 2452–2453; doi:10.1039/b205951g

data_7125568
_publ_section_title
;
 'On-off-on' fluorescent indicators of pH windows based on three separated
 components.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2452
_journal_page_last               2453
_journal_paper_doi               10.1039/b205951g
_journal_year                    2002
_chemical_formula_sum            'C27 H31 Cl Cu F3 N4 O4.5 S'
_chemical_formula_weight         671.61
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 94.335(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   29.723(5)
_cell_length_b                   8.506(5)
_cell_length_c                   11.882(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2995(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'area detector'
_diffrn_measurement_method       'omega/2teta scan and profile analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.1536
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10133
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0.01
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.817871
_exptl_absorpt_correction_type   semiempirical
_exptl_absorpt_process_details   sad.abs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.051(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.584
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6368
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.584
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0873P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                2777
_reflns_number_total             6368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205951g.txt
_cod_data_source_block           pvcu
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C27 H31 Cl Cu F3 N4 O4.50 S'
_cod_database_code               7125568