Porous Coordination Polymers Based on {Mn6} Single-Molecule Magnets.
Jiang, Xiang; Liu, Cai-Ming; Kou, Hui-Zhong; Inorganic chemistry 55 (2016) 5880–5885; doi:10.1021/acs.inorgchem.6b00179

data_4347456
_publ_section_title
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 Porous Coordination Polymers Based on {Mn6} Single-Molecule Magnets.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5880
_journal_page_last               5885
_journal_paper_doi               10.1021/acs.inorgchem.6b00179
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C35 H33 Mn3 N6 O12,2(C3 H7 N O),C H4 O,2(H2 O)'
_chemical_formula_sum            'C42 H55 Mn3 N8 O17'
_chemical_formula_weight         1108.76
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   39.356(6)
_cell_length_b                   39.356(6)
_cell_length_c                   15.783(3)
_cell_measurement_temperature    293(2)
_cell_volume                     21171(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area-detecter'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2003
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            84626
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.991
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_min         3.027
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       block
_exptl_crystal_F_000             10332
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8284
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.2071
_refine_ls_R_factor_gt           0.1043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.6327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3003
_refine_ls_wR_factor_ref         0.3516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3477
_reflns_number_total             8284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00179_si_004.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        21171(7)
_cod_database_code               4347456
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              84752
_shelx_hkl_checksum              51598