A new copper(II) coordination polymer containing chains of interconnected paddle-wheel antiferromagnetic clusters.
Bouheroum, Sofiane; Cherouana, Aouatef; Beghidja, Adel; Dahaoui, Slimane; Rabu, Pierre; Acta crystallographica. Section C, Structural chemistry 73 (2017) 1050–1055; doi:10.1107/S2053229617013766

data_2311938
_publ_section_title
;
 A new copper(II) coordination polymer containing chains of interconnected
 paddle-wheel antiferromagnetic clusters.
;
_journal_coeditor_code           YF3125
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1050
_journal_page_last               1055
_journal_paper_doi               10.1107/S2053229617013766
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu3 Cl4 (C4 H9 N1 O2)4 (H2 O1)2] (Cl O4)2'
_chemical_formula_moiety         'C16 H40 Cl4 Cu3 N4 O10 2+, 2(Cl O4 -)'
_chemical_formula_structural     'C8 H20 Cl3 Cu1.50 N2 O9'
_chemical_formula_sum            'C16 H40 Cl6 Cu3 N4 O18'
_chemical_formula_weight         979.82
_chemical_name_systematic
;
<i>catena</i>-Poly[[[tetrakis(\m-4-azaniumylbutanoato-\
\k^2^<i>O</i>:<i>O</i>')dicopper(II)(<i>Cu</i>---<i>Cu</i>)]-\
\m-chlorido-[diaquadichloridocopper(II)]-\m-chlorido] bis(perchlorate)]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 115.18(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.946(3)
_cell_length_b                   12.568(3)
_cell_length_c                   11.044(2)
_cell_measurement_reflns_used    19042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.604
_cell_volume                     1626.2(7)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2008)
;
_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
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction KappaCCD'
_diffrn_measurement_method       '\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  0.0378
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19050
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.678
_diffrn_reflns_theta_min         2.604
_exptl_absorpt_coefficient_mu    2.519
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(DeTitta, 1985)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.916
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         19050
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0667P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                15048
_reflns_number_total             19050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yf3125sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311938
_shelx_hkl_checksum              55850
_shelx_res_checksum              36407