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_4342338
_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
;
C15 H21 Cu7 O38, 10(H2 O), 1(N H4)
;
_chemical_formula_sum            'C15 H45 Cu7 N O48'
_chemical_formula_weight         1452.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_space_group_name_Hall           '-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
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_cell_angle_alpha                63.935(4)
_cell_angle_beta                 85.106(4)
_cell_angle_gamma                84.616(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0421(4)
_cell_length_b                   16.7490(7)
_cell_length_c                   17.8590(5)
_cell_measurement_reflns_used    6495
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.1750
_cell_measurement_theta_min      4.8180
_cell_volume                     2148.75(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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_detector_area_resol_mean 10.5953
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0496
_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       -20
_diffrn_reflns_number            15566
_diffrn_reflns_theta_full        73.29
_diffrn_reflns_theta_max         73.29
_diffrn_reflns_theta_min         4.83
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.731
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration
 over a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1458
_exptl_crystal_size_max          0.1287
_exptl_crystal_size_mid          0.0730
_exptl_crystal_size_min          0.0615
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8375
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+5.2977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                7210
_reflns_number_total             8375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502586a_si_003.cif
_cod_data_source_block           exp_2075
_cod_depositor_comments
'Adding full bibliography for 4342337--4342338.cif.'
_cod_original_cell_volume        2148.75(15)
_cod_database_code               4342338