First tetrazole-bridged d-f heterometallic MOFs with a large magnetic entropy change
Huan-Cheng Hu; Xiao-Min Kang; Chun-Shuai Cao; Peng Cheng; Bin Zhao; Chem.Commun. 51 (2015) 10850–; doi:10.1039/C5cc03670D

data_7117383
_publ_section_title
;
 First tetrazole-bridged d-f heterometallic MOFs with a large magnetic
 entropy change
;
_journal_name_full               Chem.Commun.
_journal_page_first              10850
_journal_paper_doi               10.1039/C5cc03670D
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         '0.25(C64 Gd12 Mn8 N192 O16), 12(H2 O)'
_chemical_formula_sum            'C16 H24 Gd3 Mn2 N48 O16'
_chemical_formula_weight         1726.46
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      cubic
_space_group_IT_number           222
_space_group_name_Hall           '-P 4a 2bc 3'
_space_group_name_H-M_alt        'P n -3 n'
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-26
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_audit_update_record
;
2015-04-29 deposited with the CCDC.
2015-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1065(12)
_cell_length_b                   17.1065(12)
_cell_length_c                   17.1065(12)
_cell_measurement_reflns_used    490
_cell_measurement_temperature    130.80(14)
_cell_measurement_theta_max      24.3950
_cell_measurement_theta_min      3.3790
_cell_volume                     5005.9(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      130.80(14)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0401191000
_diffrn_orient_matrix_UB_12      0.0009618000
_diffrn_orient_matrix_UB_13      0.0106018000
_diffrn_orient_matrix_UB_21      0.0061293000
_diffrn_orient_matrix_UB_22      0.0316029000
_diffrn_orient_matrix_UB_23      -0.0260776000
_diffrn_orient_matrix_UB_31      -0.0087172000
_diffrn_orient_matrix_UB_32      0.0267660000
_diffrn_orient_matrix_UB_33      0.0304325000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4051
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3304
_refine_diff_density_max         4.055
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0860P)^2^+37.7430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1824
_reflns_number_gt                469
_reflns_number_total             753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc03670d2.cif
_cod_data_source_block           p140613a
_cod_database_code               7117383
_audit_block_doi                 10.5517/cc14nfqy
_chemical_oxdiff_formula         C1GD1MN1
_chemical_oxdiff_usercomment     HHC-GD-MN
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 Gd1(O2,H2A,H2B)
;