Alternating Ferro/Antiferromagnetic Copper(II) Chain Containing an Unprecedented Triple Formato/Hydroxido/Sulfato Bridge.
Gómez-García, Carlos J; Escrivà, Emilio; Benmansour, Samia; Borràs-Almenar, Juan J; Folgado, José-Vicente; Ramírez de Arellano, Carmen; Inorganic chemistry 55 (2016) 2664–2671; doi:10.1021/acs.inorgchem.6b00105

data_4347386
_publ_section_title
;
 Alternating Ferro/Antiferromagnetic Copper(II) Chain Containing an
 Unprecedented Triple Formato/Hydroxido/Sulfato Bridge.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2664
_journal_page_last               2671
_journal_paper_doi               10.1021/acs.inorgchem.6b00105
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C9 H12 Cu2 N4 O9 S, 3(H2 O)'
_chemical_formula_sum            'C9 H18 Cu2 N4 O12 S'
_chemical_formula_weight         533.41
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.6724(4)
_cell_length_b                   13.7490(5)
_cell_length_c                   8.7100(4)
_cell_measurement_reflns_used    3796
_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      2.9572
_cell_volume                     876.12(7)
_computing_cell_refinement       'CrysAlisPro (Agilent Tec., 2012)'
_computing_data_collection       'CrysAlisPro (Agilent Tec., 2012)'
_computing_data_reduction        'CrysAlisPro (Agilent Tec., 2012)'
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_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Agilent-XRD SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0374
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_min         2.963
_exptl_absorpt_coefficient_mu    2.620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66097
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.579
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_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3020
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0288P)^2^+0.5311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2676
_reflns_number_total             3020
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00105_si_001.cif
_cod_data_source_block           ee96_addsym
_cod_original_cell_volume        876.13(7)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4347386
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              49601
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