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_7231385
_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         'C26 H22 Mn3 N4 O12 [+ solvent]'
_chemical_formula_sum            'C26 H22 Mn3 N4 O12'
_chemical_formula_weight         747.30
_chemical_name_systematic
tetra(isonicotinato)-(acetato)-di(aqua)-(?3-hydroxo)-tri-manganese(ii)
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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                   12.402
_cell_length_b                   14.734
_cell_length_c                   20.850
_cell_measurement_reflns_used    6767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2063
_cell_measurement_theta_min      2.8970
_cell_volume                     3809.943
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14342
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.772
_exptl_absorpt_correction_T_min  0.726
_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            yellow
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1508
_exptl_crystal_recrystallization_method 'solvothermal reaction'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3842
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0574P)^2^+6.0078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                3393
_reflns_number_total             3856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00997j2.cif
_cod_data_source_block           pnnm_
_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.
;
_cod_original_cell_volume        3809.9
_cod_database_code               7231385