Weak antiferromagnetic interactions in hydronium diaqua-1κ<i>O</i>,2κ<i>O</i>-trichloro-1κ<i>Cl</i>,2κ^2^<i>Cl</i>-μ-dimethylglycinato-1κ<i>O</i>:2κ^2^<i>O</i>',<i>N</i>-dimethylglycinato-1κ^2^<i>N</i>,<i>O</i>-dicuprate(II)
Ramos Silva, M.; Matos Beja, A.; Paixão, J. A.; Martin-Gil, J.; Acta Crystallographica Section C 61 (2005) m507–m509; doi:10.1107/S0108270105034141

data_2015206
_publ_section_title
;Weak antiferromagnetic interactions in hydronium
 diaqua-1\k<i>O</i>,2\k<i>O</i>-trichloro-1\k<i>Cl</i>,2\k^2^<i>Cl</i>-\m-dimethylglycinato-1\k<i>O</i>:2\k^2^<i>O</i>',<i>N</i>-dimethylglycinato-1\k^2^<i>N</i>,<i>O</i>-dicuprate(II)
;
_journal_coeditor_code           SK1876
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m507
_journal_page_last               m509
_journal_paper_doi               10.1107/S0108270105034141
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(H3 O) [Cu2 Cl3 (C4 H8 N O2)2 (H2 O)2]'
_chemical_formula_moiety         'H3 O +, C8 H20 Cl3 Cu2 N2 O6 -'
_chemical_formula_sum            'C8 H23 Cl3 Cu2 N2 O7'
_chemical_formula_weight         492.71
_chemical_name_systematic
;hydronium
diaqua-1\kO,2\kO-trichloro-1\kCl;2\k^2^Cl-\m-dimethylglycinato-1\kO:2\k^2^O',N-
dimethylglycinato-1\k^2^N,O-dicuprate(II)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.292(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6775(10)
_cell_length_b                   6.2641(4)
_cell_length_c                   22.811(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.80
_cell_measurement_theta_min      11.76
_cell_volume                     1850.8(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Profile data from \w--2\q'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4372
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.759
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.559
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0526P)^2^+0.8128P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                3204
_reflns_number_total             4220
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1876.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015206
_cod_database_fobs_code          2015206