(5,6:19,20-Dibenzo-1,4,11,14-tetraoxa-8,17-diazacycloeicosane-κ^4^<i>N</i>^8^,<i>O</i>^11^,<i>O</i>^14^,<i>N</i>^17^)dinitrato-κ^4^<i>O</i>,<i>O</i>'-cadmium(II)
Ting-Ting Han; Jian-Fang Ma; Lai-Ping Zhang; Quan-Jun Li; Acta Crystallographica Section E 64 (2008) m322–m322; doi:10.1107/S1600536807056541

data_2217462
_publ_section_title
(5,6:19,20-Dibenzo-1,4,11,14-tetraoxa-8,17-diazacycloeicosane-\k^4^<i>N</i>^8^,<i>O</i>^11^,<i>O</i>^14^,<i>N</i>^17^)dinitrato-\k^4^<i>O</i>,<i>O</i>'-cadmium(II)
_journal_coeditor_code           CS2056
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m322
_journal_page_last               m322
_journal_paper_doi               10.1107/S1600536807056541
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (N O3)2 (C22 H30 N2 O4)]'
_chemical_formula_moiety         'C22 H30 Cd N4 O10'
_chemical_formula_sum            'C22 H30 Cd N4 O10'
_chemical_formula_weight         622.90
_chemical_name_systematic
;
[5,6:19,20-Dibenzo-1,4,11,14-tetraoxa-8,17-diazacycloeicosane-
\k^4^N^8^,O^11^,O^14^,N^17^]dinitrato-\k^4^O,O'-cadmium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.000(4)
_cell_angle_beta                 92.568(4)
_cell_angle_gamma                90.000(4)
_cell_formula_units_Z            4
_cell_length_a                   13.167(3)
_cell_length_b                   7.6750(15)
_cell_length_c                   25.227(5)
_cell_measurement_reflns_used    3767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.6
_cell_volume                     2546.8(9)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12190
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.996
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4558
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.8726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                3767
_reflns_number_total             4558
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2056.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217462
_cod_database_fobs_code          2217462