A one-dimensional copper(II) coordination polymer incorporating succinate and <i>N</i>,<i>N</i>-diethylethylenediamine ligands: crystallographic analysis, vibrational and surface features, and DFT analysis
Şen, Fatih; Kansiz, Sevgi; Uçar, İbrahim; Acta Crystallographica Section C 73 (2017) 517–524; doi:10.1107/S2053229617008452

data_2020782
_publ_section_title
;
 A one-dimensional copper(II) coordination polymer incorporating succinate
 and <i>N</i>,<i>N</i>-diethylethylenediamine ligands: crystallographic
 analysis, vibrational and surface features, and DFT analysis
;
_journal_coeditor_code           WQ3133
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              517
_journal_page_last               524
_journal_paper_doi               10.1107/S2053229617008452
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu (C4 H4 O4) (C6 H16 N2)], 4H2 O1'
_chemical_formula_moiety         'C10 H20 Cu N2 O4, 4(H2 O1)'
_chemical_formula_sum            'C10 H28 Cu N2 O8'
_chemical_formula_weight         367.88
_chemical_name_systematic
;
<i>catena</i>-poly[[[(<i>N</i>,<i>N</i>'-diethylethylenediamine-\
\k^2^<i>N</i>,<i>N</i>')copper(II)]-\m-succinato-\
\k^2^<i>O</i>^1^:<i>O</i>^4^] tetrahydrate]
;
_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   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 112.709(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7523(8)
_cell_length_b                   7.1201(3)
_cell_length_c                   15.9540(8)
_cell_measurement_reflns_used    4139
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.6
_cell_volume                     1650.65(15)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0297
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14320
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.409
_diffrn_reflns_theta_min         2.575
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7062
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       prism
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.590
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4139
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                3319
_reflns_number_total             4139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wq3133sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1650.65(14)
_cod_database_code               2020782
_shelx_hkl_checksum              32673
_shelx_res_checksum              4238
_cod_database_fobs_code 2020782