Proton Conduction and Long-Range Ferrimagnetic Ordering in Two Isostructural Copper(II) Mesoxalate Metal-Organic Frameworks.
Gil-Hernández, Beatriz; Savvin, Stanislav; Makhloufi, Gamall; Núñez, Pedro; Janiak, Christoph; Sanchiz, Joaquín; Inorganic chemistry 54 (2015) 1597–1605; doi:10.1021/ic502586a

data_4342337
_publ_section_title
;
 Proton Conduction and Long-Range Ferrimagnetic Ordering in Two
 Isostructural Copper(II) Mesoxalate Metal-Organic Frameworks.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1597
_journal_page_last               1605
_journal_paper_doi               10.1021/ic502586a
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
;
C30 H38 Cu14 O75, 2(O0.30), 6(H2 O),  8.9(O0.50), 2(O0.50), 
3.5(O0.10), 2(O0.25), 2(O0.25), 2(O0.10), 2(O0.20),  
2.3(O0.10)
;
_chemical_formula_sum            'C30 H50 Cu14 O94.3'
_chemical_formula_weight         2809.20
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.883(3)
_cell_angle_beta                 85.122(4)
_cell_angle_gamma                84.756(4)
_cell_formula_units_Z            1
_cell_length_a                   8.0421(5)
_cell_length_b                   16.7426(12)
_cell_length_c                   17.8330(12)
_cell_measurement_reflns_used    9492
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.0625
_cell_measurement_theta_min      2.5335
_cell_volume                     2144.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction
;
SAINT (Bruker, 2012), XPREP (Sheldrick, 2008)
;
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54157
_diffrn_reflns_theta_full        26.15
_diffrn_reflns_theta_max         26.15
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    3.543
_exptl_absorpt_correction_T_max  0.8427
_exptl_absorpt_correction_T_min  0.6010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Sheldrick, G. M. (2012) SADABS. Bruker AXS Inc., Madison, Wisconsin, USA. 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.439
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.107
_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     730
_refine_ls_number_reflns         8526
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+6.9301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                7649
_reflns_number_total             8526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502586a_si_002.cif
_cod_data_source_block           bea289_fin
_cod_depositor_comments
'Adding full bibliography for 4342337--4342338.cif.'
_cod_original_cell_volume        2144.3(2)
_cod_original_formula_sum        'C30 H50 Cu14 O94.30'
_cod_database_code               4342337