Photoreactivity examined through incorporation in metal-organic frameworks.
Blake, Alexander J.; Champness, Neil R.; Easun, Timothy L.; Allan, David R.; Nowell, Harriott; George, Michael W.; Jia, Junhua; Sun, Xue-Zhong; Nature chemistry 2 (2010) 688–694; doi:10.1038/nchem.681

data_1508060
_publ_section_title
;
 Photoreactivity examined through incorporation in metal-organic
 frameworks.
;
_journal_issue                   8
_journal_name_full               'Nature chemistry'
_journal_page_first              688
_journal_page_last               694
_journal_paper_doi               10.1038/nchem.681
_journal_volume                  2
_journal_year                    2010
_chemical_formula_iupac          'Mn Mn 3(C O) Cl C12 H6 N2 O4 2(C3 H7 N O)'
_chemical_formula_moiety         'C21 H20 Cl Mn2 N4 O9'
_chemical_formula_sum            'C21 H20 Cl Mn2 N4 O9'
_chemical_formula_weight         617.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.281(2)
_cell_length_b                   25.932(5)
_cell_length_c                   9.709(2)
_cell_measurement_reflns_used    3308
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.80
_cell_measurement_theta_min      2.12
_cell_volume                     2336.7(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material
'enCIFer (Allen et al, 2004; PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Rigaku Saturn 724+ CCD detector on Crystal Logic 4-circle kappa goniometer'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  'double-bounce Si(111)'
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7200
_diffrn_reflns_av_R_equivalents  0.155
_diffrn_reflns_av_sigmaI/netI    0.088
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18596
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.031
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.75
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.115
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1157P)^2^+8.7887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.217
_refine_ls_wR_factor_ref         0.238
_reflns_number_gt                1729
_reflns_number_total             2287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.681-s3.cif
_cod_data_source_block           mnjjcd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               1508060