Magnetodielectric coupling in a non-perovskite metal-organic framework
Basu, Tathamay; Jesche, Anton; Denysenko, Dmytro; Bredenkoetter, Bjoern; Grzywa, Maciej; Volkmer, Dirk; Loidl, Alois; Krohns, Stephan; Mater. Horiz.  (2017) –; doi:10.1039/C7MH00716G

data_1547541
_publ_section_title
;
 Magnetodielectric coupling in a non-perovskite metal-organic framework
;
_journal_name_full               'Mater. Horiz.'
_journal_paper_doi               10.1039/C7MH00716G
_journal_year                    2017
_chemical_formula_moiety         'C16 H12 N5 Co O2, C3.6 H8.4 N1.2 O1.2'
_chemical_formula_sum            'C19.6 H23.4 Co N6.2 O3.2'
_chemical_formula_weight         455.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           138
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2ac'
_symmetry_space_group_name_H-M   'P 42/n c m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-31 deposited with the CCDC.
2017-10-03 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                   18.576(4)
_cell_length_b                   18.576(4)
_cell_length_c                   7.3728(18)
_cell_measurement_reflns_used    5245
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      2.19
_cell_volume                     2544.1(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 4.0'
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.2147
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            51515
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tetragonal pyramid'
_exptl_crystal_F_000             948
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method solvothermal
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
4.75 N,N-Dimethylformamide (DMF) solvent molecules in the unit cell, 
confirmed by TG and CHN analyses.
;
_refine_diff_density_max         1.691
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1280
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.2073
_refine_ls_R_factor_gt           0.1652
_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^)+(0.1301P)^2^+33.7469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3527
_refine_ls_wR_factor_ref         0.3728
_reflns_number_gt                1010
_reflns_number_total             1280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7mh00716g2.cif
_cod_data_source_block           CFA-12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2544.0(10)
_cod_original_sg_symbol_H-M      P4(2)/ncm
_cod_original_formula_sum        'C19.60 H23.40 Co N6.20 O3.20'
_cod_database_code               1547541