Structure of 2,4-bis(4-methoxyphenyl)-3-nitroso-3-azabicyclo[3.3.1]nonan-9-one
Priya, V.; Shamala, N.; Viswamitra, M. A.; Ravindran, T.; Jeyaraman, R.; Acta Crystallographica Section C 49 (1993) 983–985; doi:10.1107/S0108270192011375

data_2001721
_publ_section_title
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 Structure of
 2,4-bis(4-methoxyphenyl)-3-nitroso-3-azabicyclo[3.3.1]nonan-9-one
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              983
_journal_page_last               985
_journal_paper_doi               10.1107/S0108270192011375
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C22 H24 N2 O4'
_chemical_formula_sum            'C22 H24 N2 O4'
_chemical_formula_weight         380.41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source
' International Tables for X-ray Crystallography (1974, Vol. IV)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5210(10)
_cell_length_b                   10.872(2)
_cell_length_c                   22.901(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295
_cell_measurement_theta_max      55
_cell_measurement_theta_min      8
_cell_volume                     1872.6(5)
_computing_data_collection       'SDP (Enraf-Nonius, 1985)'
_computing_structure_refinement
'SHELX400 [enhanced version of SHELX76 (Sheldrick, 1976)]'
_computing_structure_solution
'MULTAN87 (Debaerdemaeker, Germain, Main, Tate & Woolfson, 1987)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2499
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.67
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.24
_refine_ls_goodness_of_fit_obs   1.87
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     279
_refine_ls_number_reflns         1537
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 2.1461/[\s^2^(|F|) + 0.000178|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          1537
_reflns_number_total             1968
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1028.cif
_cod_data_source_block           li1028_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-16

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 2.1461/[\s^2^(|F|) +
0.000178|F~o~|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 2.1461/[\s^2^(|F|) + 0.000178|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1872.6
_cod_database_code               2001721