Supramolecular assembly of isocyanorhodium(i) complexes: an interplay of rhodium(i)···rhodium(i) interactions, hydrophobic-hydrophobic interactions, and host-guest chemistry.
Chan, Alan Kwun-Wa; Wong, Keith Man-Chung; Yam, Vivian Wing-Wah; Journal of the American Chemical Society 137 (2015) 6920–6931; doi:10.1021/jacs.5b03396

data_4123695
_publ_section_title
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 Supramolecular assembly of isocyanorhodium(i) complexes: an interplay of
 rhodium(i)&#x00B7;&#x00B7;&#x00B7;rhodium(i) interactions,
 hydrophobic-hydrophobic interactions, and host-guest chemistry.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6920
_journal_page_last               6931
_journal_paper_doi               10.1021/jacs.5b03396
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C40 H44 F6 N4 O12 P Rh'
_chemical_formula_weight         1020.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                106.549(2)
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_cell_length_c                   22.3353(18)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     6756.9(10)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            89339
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6644
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.40
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_refine_diff_density_max         0.987
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     1752
_refine_ls_number_reflns         24003
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1710
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0877P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                11755
_reflns_number_total             24003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b03396_si_002.cif
_cod_data_source_block           YAMALANXR030314(LOW)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4123695.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4123695