4,4'-Methylenediiminobis(benzophenone)
He, Y.; Su, G.; Shi, J.; Acta Crystallographica Section C 50 (1994) 1786–1788; doi:10.1107/S0108270194002246

data_2010210
_publ_section_title
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 4,4'-Methylenediiminobis(benzophenone)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1786
_journal_page_last               1788
_journal_paper_doi               10.1107/S0108270194002246
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C27 H22 N2 O2'
_chemical_formula_sum            'C27 H22 N2 O2'
_chemical_formula_weight         406.48
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   10.003(2)
_cell_length_b                   14.636(3)
_cell_length_c                   28.724(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     4205.3(16)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  'not measured'
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            4252
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        5.1
_diffrn_standards_interval_time  66
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9533
_exptl_absorpt_correction_type   'empirical, based on azimuthal scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_description       transparent
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.30
_refine_ls_goodness_of_fit_obs   1.63
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         1502
_refine_ls_R_factor_obs          0.071
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.082
_reflns_number_observed          1502
_reflns_number_total             4180
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1081.cif
_cod_data_source_block           li1081_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        4205(3)
_cod_database_code               2010210