Crystal structure and Hirshfeld surface analysis of one-dimensional copper(II) coordination polymer incorporating succinate and tetramethylethylenediamine ligands
Qadir, Adnan M.; Kansiz, Sevgi; Dege, Necmi; Rosair, Georgina M.; Iskenderov, Turganbay S.; Acta Crystallographica Section E 76 (2020) 1038–1041; doi:10.1107/S2056989020007227

data_2243433
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of one-dimensional
 copper(II) coordination polymer incorporating succinate and
 tetramethylethylenediamine ligands
;
_journal_coeditor_code           PK2626
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1038
_journal_page_last               1041
_journal_paper_doi               10.1107/S2056989020007227
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Cu (C4 H4 O4) (C6 H16 N2)], 4H2 O'
_chemical_formula_moiety         'C10 H20 Cu N2 O4, 4(H2 O)'
_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>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine-\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 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 91.160(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1195(4)
_cell_length_b                   12.3172(6)
_cell_length_c                   19.8590(12)
_cell_measurement_reflns_used    19036
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      1.65
_cell_volume                     1741.12(17)
_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
;
<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>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2017/1</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12278
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.946
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.8103
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       stick
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.264
_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     233
_refine_ls_number_reflns         3427
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.2662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                2864
_reflns_number_total             3427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2626sup1.cif
_cod_data_source_block           I
_cod_database_code               2243433
_shelx_hkl_checksum              5238
_shelx_res_checksum              84293
_cod_database_fobs_code 2243433