Crystal structure of bis(1,3-diaminopropane-κ^2^<i>N</i>,<i>N</i>')bis[2-(4-nitrophenyl)acetato-κ<i>O</i>]cadmium
Rahn, Ian M.; Crawford, Carlos L.; Assefa, Zerihun; Hendrich, Jeffery; Sykora, Richard E.; Acta Crystallographica Section E 72 (2016) 226–228; doi:10.1107/S2056989016000943

data_2241519
_publ_section_title
;
 Crystal structure of
 bis(1,3-diaminopropane-\k^2^<i>N</i>,<i>N</i>')bis[2-(4-nitrophenyl)acetato-\k<i>O</i>]cadmium
;
_journal_coeditor_code           WM5258
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              226
_journal_page_last               228
_journal_paper_doi               10.1107/S2056989016000943
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cd (C8 H6 N O4)2 (C3 H10 N2)2]'
_chemical_formula_moiety         'C22 H32 Cd N6 O8'
_chemical_formula_sum            'C22 H32 Cd N6 O8'
_chemical_formula_weight         620.94
_chemical_name_systematic
Bis(1,3-diaminopropane-\k^2^<i>N</i>,<i>N</i>')bis[2-(4-nitrophenyl)acetato-\k<i>O</i>]cadmium
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.778(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.6943(5)
_cell_length_b                   11.1227(3)
_cell_length_c                   8.3523(3)
_cell_measurement_reflns_used    3294
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1000
_cell_measurement_theta_min      2.3440
_cell_volume                     1313.67(8)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2013)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2013)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>OLEX2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0514
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9750
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis Pro</i>; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.258
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0178P)^2^+0.5991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                1911
_reflns_number_total             2400
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            wm5258sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1313.67(7)
_cod_database_code               2241519
_cod_database_fobs_code          2241519