Crystal structure of bis{2-[bis(2-hydroxyethyl)amino]ethanol-κ^4^<i>O</i>,<i>N</i>,<i>O</i>',<i>O</i>''}cadmium terephthalate
Li, Ya-Ping; Han, Li-Ying; Ming, Julia; Su, Guan-Fang; Acta Crystallographica Section E 70 (2014) m371–; doi:10.1107/S1600536814022375

data_2240086
_publ_section_title
;
 Crystal structure of
 bis{2-[bis(2-hydroxyethyl)amino]ethanol-\k^4^<i>O</i>,<i>N</i>,<i>O</i>',<i>O</i>''}cadmium
 terephthalate
;
_journal_coeditor_code           WM5070
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m371
_journal_paper_doi               10.1107/S1600536814022375
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd (C6 H15 N O3)2] (C8 H4 O4)'
_chemical_formula_moiety         'C12 H30 Cd N2 O6 2+, C8 H4 O4 2-'
_chemical_formula_sum            'C20 H34 Cd N2 O10'
_chemical_formula_weight         574.89
_chemical_name_systematic
'Bis{2-[bis(2-hydroxyethyl)amino]ethanol-\k^4^<i>O</i>,<i>N</i>,<i>O</i>',<i>O</i>''}cadmium terephthalate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.2789(12)
_cell_length_b                   14.6329(14)
_cell_length_c                   24.278(2)
_cell_measurement_reflns_used    4657
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.84
_cell_measurement_theta_min      1.68
_cell_volume                     4717.4(7)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
APEX2 (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28314
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4639
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.0385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                2694
_reflns_number_total             4639
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5070sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        4717.4(8)
_cod_database_code               2240086
_cod_database_fobs_code          2240086