A 1:2 addition compound of cadmium bromide with 3-methyl-4-nitropyridine <i>N</i>-oxide
Hu, S.-Z.; Shi, D.-S.; Huang, Y.-Q.; Li, S.-X.; Yang, Y.-C.; Acta Crystallographica Section C 50 (1994) 893–895; doi:10.1107/S0108270193011473

data_2009781
_publ_section_title
;
 A 1:2 addition compound of cadmium bromide with
 3-methyl-4-nitropyridine <i>N</i>-oxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              893
_journal_page_last               895
_journal_paper_doi               10.1107/S0108270193011473
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Cd1 Br2 (C6 H6 N2 O3 )2'
_chemical_formula_sum            'C12 H12 Br2 Cd N4 O6'
_chemical_formula_weight         580.47
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                   15.743(5)
_cell_length_b                   57.01(3)
_cell_length_c                   3.9620(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      25
_cell_measurement_theta_min      13
_cell_volume                     3556(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       70
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1050
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.71
_exptl_absorpt_correction_T_max  1.1755
_exptl_absorpt_correction_T_min  0.8054
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.706
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.208
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     113
_refine_ls_number_reflns         887
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+(0.01F~o~)^2^+1.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          887
_reflns_number_total             1050
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hl1040.cif
_cod_data_source_block           hl1040_structure_1_of_1
_cod_depositor_comments
;

    Adding symmetry operators
        -x+1/2,-y+1/2,z
        -x+1/2,-y,z+1/2
        -x+1/4,y+3/4,z+3/4
        -x+3/4,y+1/4,z+3/4
        -x+3/4,y+3/4,z+1/4
        -x,-y+1/2,z+1/2
        x+1/2,y+1/2,z
        x+1/2,y,z+1/2
        x+1/4,-y+3/4,z+3/4
        x+3/4,-y+1/4,z+3/4
        x+3/4,-y+3/4,z+1/4
        x,y+1/2,z+1/2
    to the list given in _symmetry_equiv_pos_as_xyz, because:

    a) Updated list of symmetry operators forms a full group of symmetry
       operators of spacegroup 'F d d 2';

    b) Calculated summary chemical formula is now the same as given by
       the authors of publication;

    c) Large crystal voids (up to 14.7 angstroms in diameter), which are
       found in the structure of previous revisions, have disappeared.

    Andrius Merkys
    2014-07-01

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(F~o~)+(0.01F~o~)^2^+1.0]' 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~o~)+(0.01F~o~)^2^+1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3556.0(3.6)
_cod_original_formula_sum        'C12 H12 Br2 Cd1 N4 O6'
_cod_database_code               2009781