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_7204417
_publ_section_title
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 A new class of three dimensional D-\p-A trigonal cryptand
 derivatives for second-order nonlinear optics
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_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_formula_moiety         'C53 H57 N9 O9'
_chemical_formula_sum            'C53 H57 N9 O9'
_chemical_formula_weight         964.09
_chemical_melting_point          503.15
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.473(4)
_cell_length_b                   21.974(5)
_cell_length_c                   36.982(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.3
_cell_measurement_theta_min      11.9
_cell_volume                     10136(6)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 92'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'theta-2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK-alpha
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.2206
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            7346
_diffrn_reflns_theta_full        22.47
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        'less than 0.5%'
_diffrn_standards_interval_time  'every hour'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.09/mm
_exptl_absorpt_correction_type   'not done'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_density_meas      1.25
_exptl_crystal_density_method    Floatation
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.00051(13)
_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   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         6510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.2868
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+4.6194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.2110
_reflns_number_gt                2231
_reflns_number_total             6604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202770b.txt
_cod_data_source_block           L3
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '230 Celcius' was changed to '503.15'
- 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 
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_cod_database_code               7204417