Dehydration-triggered magnetic phase conversion in the porous Cu(ii)Mn(iii) metal-organic framework.
Ryu, Dae Won; Shin, Jin Ho; Lim, Kwang Soo; Lee, Woo Ram; Phang, Won Ju; Yoon, Sung Won; Suh, Byoung Jin; Koh, Eui Kwan; Hong, Chang Seop; Dalton transactions (Cambridge, England : 2003) 43 (2014) 6994–6997; doi:10.1039/c4dt00222a

data_7029842
_publ_section_title
;
 Dehydration-triggered magnetic phase conversion in the porous
 Cu(ii)Mn(iii) metal-organic framework.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6994
_journal_page_last               6997
_journal_paper_doi               10.1039/c4dt00222a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C44 H59 B2 Cl2 Cu Mn2 N22 O20.5'
_chemical_formula_weight         1490.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.102(6)
_cell_length_b                   36.102(6)
_cell_length_c                   9.930(3)
_cell_measurement_reflns_used    2371
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.3125
_cell_measurement_theta_min      2.889
_cell_volume                     12942(5)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scan'
_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  0.1116
_diffrn_reflns_av_sigmaI/netI    0.1383
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            25740
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.8757
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             6112
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.0716
_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^)+(0.1134P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.2380
_reflns_number_gt                3570
_reflns_number_total             7662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00222a2.cif
_cod_data_source_block           i4(1)_a
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029842.cif.
;
_cod_original_cell_volume        12943(5)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_original_formula_sum        'C44 H59 B2 Cl2 Cu Mn2 N22 O20.50'
_cod_database_code               7029842