[Cd(4,4'-bipy)~2~(NO~3~)~2~](2-nitroaniline)~2~, a novel two-dimensional lattice inclusion compound
Huang, Songping D.; Lewandowski, Brad J.; Liu, Chibiao (Charles); Shan, Yongkui; Acta Crystallographica Section C 55 (1999) 2016–2018; doi:10.1107/S0108270199011130

data_2009239
_publ_section_title
;
 [Cd(4,4'-bipy)~2~(NO~3~)~2~](2-nitroaniline)~2~, a novel
 two-dimensional lattice inclusion compound
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2016
_journal_page_last               2018
_journal_paper_doi               10.1107/S0108270199011130
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cd (N O3)2 (C10 H8 N2)2] , 2C6 H6 N2 O2'
_chemical_formula_moiety         'C32 H28 Cd N10 O10'
_chemical_formula_sum            'C32 H28 Cd N10 O10'
_chemical_formula_weight         825.04
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 100.544(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.850(2)
_cell_length_b                   11.7687(7)
_cell_length_c                   13.3256(8)
_cell_measurement_reflns_used    1096
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      1.34
_cell_volume                     3368.8(4)
_computing_cell_refinement       'SAINT (Siemens, 1994b)'
_computing_data_collection       'SMART (Siemens, 1994a)'
_computing_data_reduction        SAINT
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9000
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672.00
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.06
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2733
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00055|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.089
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                2733
_reflns_number_total             3519
_reflns_threshold_expression     I>2.5\s(I)
_cod_data_source_file            da1076.cif
_cod_data_source_block           cbl31
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        3368.8(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C32 H28 Cd N10 O10 '
_cod_database_code               2009239