Construction of the First Rhodium(I) Cyclic Pentameric Structure [Rh(CO)Cl{(μ-N(t)BuP)2(C≡CPh)2}]5 Using (Phenylethynyl)cyclodiphosphazanes.
Siddiqui, Mujahuddin M.; Mague, Joel T.; Balakrishna, Maravanji S.; Inorganic chemistry 54 (2015) 1200–1202; doi:10.1021/ic5028042

data_4342184
_publ_section_title
;
 Construction of the First Rhodium(I) Cyclic Pentameric Structure
 [Rh(CO)Cl{(\m-N(t)BuP)2(C\\tb CPh)2}]5 Using
 (Phenylethynyl)cyclodiphosphazanes.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1200
_journal_page_last               1202
_journal_paper_doi               10.1021/ic5028042
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C24 H28 N2 P2'
_chemical_formula_sum            'C24 H28 N2 P2'
_chemical_formula_weight         406.42
_chemical_name_systematic
;
<i>trans</i>-1,3-Di<i>tert</i>-butyl-2,4-bis(phenylethynyl)
-[1,3,2,4]diazadiphosphetidine 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_angle_gamma                90
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_cell_length_c                   19.0250(14)
_cell_measurement_reflns_used    4815
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      2.47
_cell_volume                     1086.87(14)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2009)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2010)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2009)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Smart APEX 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  0.0407
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5074
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        29.000
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_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008b)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
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_exptl_transmission_factor_min   0.753
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         5074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0536P)^2^+1.4138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4778
_reflns_number_total             5074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5028042_si_002.cif
_cod_data_source_block           MSB480_0m
_cod_depositor_comments
;
 Balancing the opening and closing italics markup tags ("<i>", "</i>")
 in the _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30

 Adding full bibliography for 4342183--4342185.cif.
;
_cod_database_code               4342184
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.967
_shelxl_version_number           2014/6
_shelx_res_checksum              95884
_shelx_hkl_checksum              27935