Preparation and reactivity of macrocyclic rhodium(III) alkyl complexes
Jack M. Carraher; Arkady Ellern; Andreja Bakac; Inorganica Chimica Acta  (2014) 254–258; doi:10.1016/j.ica.2013.09.022

data_1543591
_publ_section_title
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 Preparation and reactivity of macrocyclic rhodium(III) alkyl complexes
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_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              254
_journal_page_last               258
_journal_paper_doi               10.1016/j.ica.2013.09.022
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_sum            'C34 H54 Cl4 N8 O18 Rh2'
_chemical_formula_weight         1210.47
_chemical_name_common            'Integration of Bak034'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2012.4-3'
_cell_angle_alpha                90
_cell_angle_beta                 104.6980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7567(9)
_cell_length_b                   18.9758(10)
_cell_length_c                   15.5961(8)
_cell_measurement_temperature    173.(2)
_cell_volume                     4796.8(4)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  ' BRUKER APEX2 CCD Diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48895
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.126
_refine_diff_density_min         -1.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         11734
_refine_ls_number_restraints     432
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1197P)^2^+22.1278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2196
_refine_ls_wR_factor_ref         0.2418
_reflns_number_gt                8613
_reflns_number_total             11734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-254-258-2.cif
_cod_data_source_block           bak034
_cod_depositor_comments
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The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.ica.2013.09.022' was
changed to '10.1016/j.ica.2013.09.022'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
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_cod_database_code               1543591
_cod_database_fobs_code          1543591