Capturing snapshots of post-synthetic metallation chemistry in metal-organic frameworks
Witold M. Bloch; Alexandre Burgun; Campbell J. Coghlan; Richmond Lee; Michelle L. Coote; Christian J. Doonan; Christopher J. Sumby; Nature Chemistry 6 (2014) 906–912; doi:10.1038/nchem.2045

data_1551933
_publ_section_title
;
 Capturing snapshots of post-synthetic metallation chemistry in
 metal-organic frameworks
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              906
_journal_page_last               912
_journal_paper_doi               10.1038/nchem.2045
_journal_volume                  6
_journal_year                    2014
_chemical_formula_moiety         'C75 H66 Cl2 Co Mn3 N12 O16'
_chemical_formula_sum            'C75 H66 Cl2 Co Mn3 N12 O16'
_chemical_formula_weight         1686.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 98.312(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3989(12)
_cell_length_b                   33.418(3)
_cell_length_c                   12.9445(16)
_cell_measurement_reflns_used    7344
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.4196
_cell_measurement_theta_min      2.4460
_cell_volume                     5307.2(10)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
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_computing_molecular_graphics    'X-Seed (Barbour, 2003)'
_computing_publication_material  'CIFTAB (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1695
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
  1 omega   -7.00   44.00   1.0000  190.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8463   77.0000  150.0000 51

  2 omega  -12.00   70.00   1.0000  190.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8463   77.0000 -180.0000 82

  3 omega   13.00   51.00   1.0000  190.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6276   77.0000  -90.0000 38

  4 omega  -46.00   51.00   1.0000  190.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6276   77.0000   30.0000 97

  5 omega  -13.00   90.00   1.0000  190.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8463   77.0000  -60.0000 103

  6 omega   32.00   98.00   1.0000  190.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8463 -179.0000   30.0000 66

  7 omega   34.00   71.00   1.0000  190.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8463  179.0000 -150.0000 37

  8 omega  -47.00   53.00   1.0000  190.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6276   37.0000 -120.0000 100

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_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            58897
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.451
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
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_refine_diff_density_max         1.299
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         12208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0928
_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^)+(0.1064P)^2^+14.1315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2256
_refine_ls_wR_factor_ref         0.2419
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8408
_reflns_number_total             12208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2045-s3.cif
_cod_data_source_block           1.[Co(H2O)4]Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5307.1(9)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1551933
_shelxl_version_number           2013-4
_shelx_res_checksum              51001
_shelx_hkl_checksum              37709