A new class of three dimensional D-π-A trigonal cryptand derivatives for second-order nonlinear optics
Mukhopadhyay, Pritam; Bharadwaj, Parimal K.; Savitha, G.; Krishnan, Anu; Das, Puspendu K.; Journal of Materials Chemistry 12 (2002) 2237–; doi:10.1039/b202770b

data_7204416
_publ_section_title
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 A new class of three dimensional D-\p-A trigonal cryptand
 derivatives for second-order nonlinear optics
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2237
_journal_paper_doi               10.1039/b202770b
_journal_volume                  12
_journal_year                    2002
_chemical_compound_source        synthesized
_chemical_formula_analytical     'C51 H51 N11 O15'
_chemical_formula_moiety         'C51 H51 N11 O15 1/3(C5 H5 N)'
_chemical_formula_structural     'C56 H56 N12 O15'
_chemical_formula_sum            'C158 H158 N34 O45'
_chemical_melting_point          488.15
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   'calculated positions'
_atom_sites_solution_primary     'all O, N and most C atoms'
_atom_sites_solution_secondary   'rest of the C atoms'
_audit_creation_date             25-01-02
_audit_creation_method           from_xtal_archive_file_using_CIFIO
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_cell_measurement_temperature    293
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      10.1
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_computing_cell_refinement       'CAD4 Express (Enraf Nonius,1994)'
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_computing_publication_material  xtal_BONDLA_CIFIO
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_diffrn_measurement_device       'Enraf Nonius Turbo CAD4'
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_diffrn_radiation_detector       'proportional counter'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3753
_diffrn_reflns_reduction_process No_monochr_Lp_applied
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        'less than 0.3%'
_diffrn_standards_interval_time  'every hour'
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_exptl_crystal_density_diffrn    1.41
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_exptl_crystal_description       triangular
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_refine_ls_R_factor_all          .113
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_refine_ls_shift/esd_mean        0.0003
_refine_ls_structure_factor_coef F
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_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_observed          1991
_reflns_number_total             3332
_reflns_observed_criterion       'refl_observed_if_Fobs >2.000_sigma(Fobs)'
_cod_data_source_file            b202770b.txt
_cod_data_source_block           L1
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '215 Celcius' was changed to '488.15'
- it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3832(14)
_cod_original_sg_symbol_Hall     P3
_cod_original_sg_symbol_H-M      P3
_cod_database_code               7204416