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_1551931
_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_sum            'C80 H72 Cl0 I2 Mn3 N13 O14 Rh'
_chemical_formula_weight         1961.03
_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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 99.890(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3582(5)
_cell_length_b                   33.9509(15)
_cell_length_c                   12.9507(6)
_cell_measurement_reflns_used    4822
_cell_measurement_temperature    105(8)
_cell_measurement_theta_max      29.1299
_cell_measurement_theta_min      2.5687
_cell_volume                     5353.0(4)
_computing_cell_refinement
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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)
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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)
(compiled Jan 23 2012,18:06:46)
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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)
(compiled Jan 23 2012,18:06:46)
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_computing_molecular_graphics    'X-Seed (Barbour, 2003)'
_computing_publication_material  'CIFTAB (Sheldrick)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      105(8)
_diffrn_detector_area_resol_mean 16.1695
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.1585
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39247
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         29.194
_diffrn_reflns_theta_min         2.574
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       rod
_exptl_crystal_F_000             1962
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         3.744
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_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     524
_refine_ls_number_reflns         12747
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1706
_refine_ls_R_factor_gt           0.1076
_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^)+(0.1735P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2892
_refine_ls_wR_factor_ref         0.3271
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6280
_reflns_number_total             12747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2045-s7.cif
_cod_data_source_block           1.[RhI(COMe)(CO)(CH3CN)]I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1551931
_shelxl_version_number           2013-4
_shelx_res_checksum              93708
_shelx_hkl_checksum              71039