Novel compounds from 1,2-indanedione and 3,5-dimethoxyaniline
Bruce Taylor; Patrick J. Carroll; Madeleine M. Joullié; Acta Crystallographica Section C 55 (1999) 1733–1736; doi:10.1107/S0108270199004060

data_2008992
_publ_section_title
;
 Novel compounds from 1,2-indanedione and 3,5-dimethoxyaniline
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1733
_journal_page_last               1736
_journal_paper_doi               10.1107/S0108270199004060
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C34 H28 N2 O6'
_chemical_formula_sum            'C34 H28 N2 O6'
_chemical_formula_weight         560.61
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.762(4)
_cell_angle_beta                 110.156(3)
_cell_angle_gamma                110.603(4)
_cell_formula_units_Z            2
_cell_length_a                   12.5262(9)
_cell_length_b                   12.8058(7)
_cell_length_c                   10.2263(5)
_cell_measurement_reflns_used    254
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.82
_cell_volume                     1349.99(16)
_computing_data_collection
'bioteX (Molecular Structure Corporation, 1995)'
_computing_data_reduction        bioteX
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare, et. al., 1993)'
_diffrn_ambient_temperature      200
_diffrn_measurement_device_type  'RIGAKU RAXIS IIc area-detector'
_diffrn_measurement_method       '\f oscillations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10106
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%
'\\sim 3% (estimated from frame-to-frame scaling)'
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue-black
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       0.0100(16)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         4464
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.061
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.8537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.139
_reflns_number_gt                3762
_reflns_number_total             4464
_reflns_threshold_expression     F>2\s(F^2^)
_cod_data_source_file            bk1438.cif
_cod_data_source_block           compound_2
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.8537P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0473P)^2^+0.8537P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2008992