Self-promoted post-synthetic modification of metal-ligand M2L3 mesocates
Michael C. Young; Amber M. Johnson; Richard J. Hooley; Chem.Commun. 50 (2014) 1378–; doi:10.1039/c3cc48444k

data_7111821
_publ_section_title
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 Self-promoted post-synthetic modification of metal-ligand M2L3 mesocates
;
_journal_name_full               Chem.Commun.
_journal_page_first              1378
_journal_paper_doi               10.1039/c3cc48444k
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C162 H132 Cl7 Fe4 N24 O34'
_chemical_formula_weight         3430.47
_space_group_IT_number           39
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2b'
_symmetry_space_group_name_H-M   'A b m 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                   20.7761(16)
_cell_length_b                   40.516(3)
_cell_length_c                   41.967(3)
_cell_measurement_reflns_used    9710
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      2.19
_cell_volume                     35326(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1099
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            228675
_diffrn_reflns_theta_full        23.37
_diffrn_reflns_theta_max         23.37
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_correction_T_min  0.7816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate frag'
_exptl_crystal_F_000             14136
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.02
_platon_squeeze_details
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TITL rhL33Abm2 in Abm2 
CELL   20.7761   40.5160   41.9670     90.00     90.00     90.00 
SPGR Abm2 
C101 1.000 0.498 0.141 !       7.37 eA-3 
C102 0.957 0.752 0.312 !       5.89 eA-3 
C103 0.331 0.252 0.414 !       5.80 eA-3 
C104 0.629 0.081 0.471 !       5.53 eA-3 
C105 0.912 0.750 0.070 !       5.42 eA-3 
C106 0.394 0.565 0.467 !       5.34 eA-3 
C107 0.374 0.748 0.484 !       5.10 eA-3 
C108 0.990 0.747 0.336 !       5.07 eA-3 
C109 0.037 0.751 0.359 !       5.00 eA-3 
C110 0.433 0.532 0.468 !       4.96 eA-3 
C111 1.000 0.502 0.438 !       4.52 eA-3 
C112 0.564 0.251 0.164 !       4.47 eA-3 
C113 0.196 0.805 0.189 !       4.42 eA-3 
C114 0.948 0.751 0.055 !       4.37 eA-3 
C115 1.001 0.249 0.031 !       3.75 eA-3 
C116 0.652 0.747 0.180 !       3.38 eA-3 
C117 1.005 0.251 0.008 !       3.20 eA-3 
C118 0.645 0.394 0.139 !       3.08 eA-3 
C119 0.352 0.884 0.152 !       3.08 eA-3 
Q120 0.419 0.773 0.485 !       3.06 eA-3 
C121 0.439 0.958 0.164 !       2.95 eA-3 
C122 0.923 0.999 0.446 !       2.90 eA-3 
Q123 0.374 0.229 0.416 !       2.90 eA-3 
C124 0.500 0.501 0.305 !       2.84 eA-3 
C125 0.655 0.360 0.196 !       2.82 eA-3 
C126 0.500 1.000 0.281 !       2.75 eA-3 
C127 0.876 0.501 0.445 !       2.65 eA-3 
C128 0.441 0.464 0.163 !       2.55 eA-3 
C129 0.502 0.961 0.163 !       2.54 eA-3 
C130 0.841 0.776 0.139 !       2.48 eA-3 
C131 0.216 0.291 0.219 !       2.47 eA-3 
C132 0.187 0.268 0.235 !       2.44 eA-3 
C133 0.176 0.637 0.204 !       2.42 eA-3 
C134 0.955 0.442 0.210 !       2.37 eA-3 
C135 0.883 0.750 0.164 !       2.30 eA-3 
C136 0.330 0.710 0.248 !       2.23 eA-3 
C137 1.000 0.999 0.109 !       2.17 eA-3 
C138 0.701 0.726 0.179 !       2.07 eA-3 
C139 0.263 0.203 0.182 !       1.99 eA-3 
C140 0.709 0.210 0.131 !       1.94 eA-3 
C141 0.361 0.750 0.133 !       1.93 eA-3 
Q142 1.000 0.998 0.078 !       1.91 eA-3 
C143 0.500 0.495 0.250 !       1.90 eA-3 
C144 0.084 0.251 0.180 !       1.85 eA-3 
C145 1.001 0.541 0.227 !       1.83 eA-3 
C146 0.954 0.010 0.253 !       1.70 eA-3 
C147 0.565 0.252 0.258 !       1.67 eA-3 
C148 0.436 0.034 0.216 !       1.62 eA-3 
C149 0.145 0.793 0.182 !       1.59 eA-3 
C150 0.701 0.206 0.232 !       1.58 eA-3 
C151 0.373 0.720 0.251 !       1.53 eA-3 
C152 0.238 0.804 0.157 !       1.48 eA-3 
C153 0.578 0.490 0.171 !       1.45 eA-3 
C154 0.082 0.247 0.227 !       1.45 eA-3 
C155 0.547 0.423 0.140 !       1.35 eA-3 
C156 0.045 0.032 0.226 !       1.34 eA-3 
C157 0.013 0.006 0.237 !       1.30 eA-3 
C158 0.800 0.791 0.156 !       1.23 eA-3 
C159 0.594 0.094 0.136 !       1.20 eA-3 
C160 1.000 0.493 0.258 !       1.17 eA-3 
C161 0.195 0.810 0.229 !       1.16 eA-3 
C162 0.998 0.030 0.133 !       1.14 eA-3 
C163 0.974 0.555 0.208 !       1.09 eA-3 
C164 1.000 0.502 0.281 !       0.98 eA-3 
C165 0.598 0.256 0.227 !       0.97 eA-3 
Q166 0.544 0.064 0.450 !       0.88 eA-3 
C167 0.436 0.607 0.148 !       0.81 eA-3 
C168 0.368 0.247 0.227 !       0.80 eA-3 
Q169 0.409 0.295 0.422 !       0.78 eA-3 
C170 0.996 0.051 0.161 !       0.77 eA-3 
C171 0.334 0.839 0.173 !       0.76 eA-3 
Q172 0.501 0.657 0.452 !       0.75 eA-3 
Q173 0.309 0.752 0.477 !       0.75 eA-3 
Q174 0.945 0.249 0.039 !       0.74 eA-3 
C175 0.682 0.399 0.463 !       0.73 eA-3 
C176 1.000 1.002 0.180 !       0.72 eA-3 
C177 0.951 0.413 0.182 !       0.72 eA-3 
Q178 0.184 0.250 0.125 !       0.71 eA-3 
C179 0.753 0.171 0.229 !       0.70 eA-3 
C180 0.188 0.753 0.180 !       0.70 eA-3 
Q181 0.452 0.794 0.488 !       0.70 eA-3 
C182 0.437 1.003 0.229 !       0.70 eA-3 
Q183 0.624 0.401 0.448 !       0.70 eA-3 
Q184 0.662 0.396 0.485 !       0.69 eA-3 
Q185 0.553 0.502 0.133 !       0.69 eA-3 
Q186 0.027 0.249 0.273 !       0.69 eA-3 
Q187 0.517 0.662 0.430 !       0.69 eA-3 
Q188 0.391 0.934 0.438 !       0.68 eA-3 
Q189 0.494 0.345 0.440 !       0.68 eA-3 
C190 0.451 0.486 0.353 !       0.68 eA-3 
Q191 0.652 0.748 0.016 !       0.67 eA-3 
Q192 0.482 0.475 0.415 !       0.67 eA-3 
C193 1.000 0.498 0.203 !       0.67 eA-3 
Q194 0.612 0.368 0.242 !       0.66 eA-3 
Q195 0.316 0.750 0.094 !       0.66 eA-3 
C196 0.440 0.016 0.338 !       0.66 eA-3 
Q197 0.320 0.218 0.434 !       0.65 eA-3 
C198 0.441 0.492 0.151 !       0.63 eA-3 
Q199 0.066 0.512 0.466 !       0.63 eA-3 
C200 0.370 0.751 0.102 !       0.63 eA-3 
Q201 0.345 0.934 0.438 !       0.63 eA-3 
Q202 0.942 0.726 0.353 !       0.62 eA-3 
Q203 0.100 0.254 0.016 !       0.62 eA-3 
Q204 0.937 0.736 0.020 !       0.61 eA-3 
C205 0.329 0.752 0.234 !       0.61 eA-3 
C206 0.366 0.220 0.394 !       0.61 eA-3 
C207 0.768 0.138 0.194 !       0.61 eA-3 
Q208 0.318 0.240 0.446 !       0.60 eA-3 
Q209 0.594 0.533 0.351 !       0.60 eA-3 
Q210 0.029 0.282 0.046 !       0.58 eA-3 
Q211 0.967 0.412 0.236 !       0.58 eA-3 
Q212 0.580 0.452 0.420 !       0.58 eA-3 
Q213 0.919 0.466 0.127 !       0.57 eA-3 
Q214 0.388 0.524 0.406 !       0.57 eA-3 
C215 0.950 0.053 0.154 !       0.57 eA-3 
Q216 0.685 0.048 0.437 !       0.55 eA-3 
Q217 0.657 0.251 0.453 !       0.55 eA-3 
C218 0.419 0.251 0.227 !       0.54 eA-3 
Q219 0.925 0.966 0.435 !       0.54 eA-3 
Q220 0.455 0.023 0.264 !       0.54 eA-3 
Q221 0.959 0.543 0.448 !       0.53 eA-3 
C222 0.262 0.216 0.241 !       0.53 eA-3 
C223 0.547 0.502 0.198 !       0.53 eA-3 
Q224 0.500 0.998 0.016 !       0.52 eA-3 
Q225 0.457 0.315 0.415 !       0.52 eA-3 
C226 0.238 0.252 0.148 !       0.52 eA-3 
Q227 0.768 0.601 0.318 !       0.52 eA-3 
Q228 0.549 0.248 0.469 !       0.52 eA-3 
Q229 0.921 0.561 0.234 !       0.52 eA-3 
C230 0.570 0.749 0.180 !       0.52 eA-3 
Q231 0.526 0.944 0.214 !       0.51 eA-3 
Q232 0.277 0.408 0.076 !       0.51 eA-3 
Q233 0.238 0.251 0.070 !       0.51 eA-3 
Q234 0.330 0.230 0.140 !       0.50 eA-3 
;
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.230(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2177
_refine_ls_number_reflns         25938
_refine_ls_number_restraints     497
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0874P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                19864
_reflns_number_total             25938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48444k.txt
_cod_data_source_block           rhl33abm2-squeezed
_cod_depositor_comments
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The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_sg_symbol_H-M      Abm2
_cod_database_code               7111821