Charge control of the formation of two neutral/cationic metal‒organic frameworks based on neutral/cationic triangular clusters and isonicotinic acid: structure, gas adsorption and magnetism
Zhou, Lei; Zhou, Baolei; Cui, Zheng; Qin, Bowen; Zhang, Xiaoying; Li, Wenliang; Zhang, Jingping; CrystEngComm 20 (2018) 5402–; doi:10.1039/C8CE00997J

data_7231386
_publ_section_title
;
 Charge control of the formation of two neutral/cationic metal--organic
 frameworks based on neutral/cationic triangular clusters and isonicotinic
 acid: structure, gas adsorption and magnetism
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5402
_journal_paper_doi               10.1039/C8CE00997J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C32 H37 Co3 N6 O12, (Cl O4) [+ solvent] '
_chemical_formula_sum            'C32 H37 Cl Co3 N6 O16'
_chemical_formula_weight         973.92
_chemical_name_systematic
tetra(isonicotinato)-di(N,N-dimethylacetamide)-(aqua)-(?3-hydroxo)-tri-cobalt(ii)
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-01-11 deposited with the CCDC.
2018-08-16 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                   19.5820(11)
_cell_length_b                   20.1291(7)
_cell_length_c                   12.0113(4)
_cell_measurement_reflns_used    5277
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1832
_cell_measurement_theta_min      3.2743
_cell_volume                     4734.5(4)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17933
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             1988
_exptl_crystal_recrystallization_method 'solvothermal reaction'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4766
_refine_ls_number_restraints     634
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0786
_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^)+(0.1348P)^2^+20.1707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2356
_reflns_number_gt                3694
_reflns_number_total             4794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00997j2.cif
_cod_data_source_block           pnma_
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '__computing_data_collection' replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 

 Adding full bibliography for 7231385--7231386.cif.
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_cod_database_code               7231386