A 3D metal-organic framework built from vanadate clusters and diamond chains showing weak ferromagnetic single-chain-magnet like behavior
Rong Li; Yu Xiao; Shuai-Hua Wang; Xiao-Ming Jiang; Ying-Ying Tang; Jian-Gang Xu; Yong Yan; Fa-Kun Zheng; Guo-Cong Guo; Journal of Materials Chemistry C 5 (2017) 513–517; doi:10.1039/C6TC04099C

data_7235145
_publ_section_title
;
 A 3D metal-organic framework built from vanadate clusters and diamond
 chains showing weak ferromagnetic single-chain-magnet like behavior
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              513
_journal_page_last               517
_journal_paper_doi               10.1039/C6TC04099C
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         {[Co3(N3)2(V4O12)(tzmb)2(H2O)3].5H2O}n
_chemical_formula_sum            'C24 H34 Co3 N18 O20 V4'
_chemical_formula_weight         1275.24
_chemical_melting_point          ?
_chemical_name_common            {[Co3(N3)2(V4O12)(tzmb)2(H2O)3].5H2O}n
_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
_cell_angle_alpha                88.020(13)
_cell_angle_beta                 82.993(13)
_cell_angle_gamma                68.326(7)
_cell_formula_units_Z            2
_cell_length_a                   9.3497(17)
_cell_length_b                   12.145(3)
_cell_length_c                   20.743(5)
_cell_measurement_reflns_used    6445
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4700
_cell_measurement_theta_min      2.0462
_cell_volume                     2172.4(9)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17993
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    2.037
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1274
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.095
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         8025
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0914P)^2^+1.2808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                6126
_reflns_number_total             8025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2017-5-513.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2172.4(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235145