#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/38/4323808.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323808
loop_
_publ_author_name
'D. Joe Anderson'
'Kurt W. Kramarz'
'Richard Eisenberg'
_publ_section_title
;
 Synthesis and Structure of the Diphenyl Binuclear Rhodium A-Frame Complex
 Rh2(μ-CO)(Ph)2(dmpm)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2688
_journal_page_last               2691
_journal_paper_doi               10.1021/ic951095m
_journal_volume                  35
_journal_year                    1996
_chemical_formula_moiety         'C23 H38 O P4 Rh2 '
_chemical_formula_sum            'C23 H38 O P4 Rh2'
_chemical_formula_weight         660.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Fri Jun 16 18:23:48 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 99.56(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.827(7)
_cell_length_b                   21.047(9)
_cell_length_c                   12.191(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    253.2
_cell_measurement_theta_max      44.0
_cell_measurement_theta_min      4.0
_cell_volume                     2739(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    MITHRIL90
_diffrn_ambient_temperature      253.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.07930
_diffrn_orient_matrix_UB_12      0.01987
_diffrn_orient_matrix_UB_13      -0.01525
_diffrn_orient_matrix_UB_21      0.01414
_diffrn_orient_matrix_UB_22      -0.03719
_diffrn_orient_matrix_UB_23      -0.04748
_diffrn_orient_matrix_UB_31      -0.04773
_diffrn_orient_matrix_UB_32      0.02194
_diffrn_orient_matrix_UB_33      -0.06650
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  11.66
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3683
_diffrn_reflns_theta_max         21.96
_diffrn_standards_decay_%        1.50
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            orange-redprism
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336.00
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.839
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2710
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0261
_refine_ls_shift/esd_max         0.4740
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0310
_reflns_number_observed          2710
_reflns_number_total             3468
_reflns_observed_criterion       3.00
_cod_data_source_file            ic951095m.cif
_cod_data_source_block           RH2(CO)(C6H5)2(DMPM)2
_cod_original_cell_volume        2739(2)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C23 H38 O P4 Rh2 '
_cod_database_code               4323808
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,1/2-z'
'   -x,   -y,   -z'
'   +x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Rh(1) 0.24580(4) 0.19397(2) 0.34045(3) 0 Uij ? ?
Rh(2) 0.03526(4) 0.11327(2) 0.30038(3) 0 Uij ? ?
P(1) 0.1260(1) 0.27911(6) 0.3717(1) 0 Uij ? ?
P(2) -0.0983(1) 0.19038(6) 0.3392(1) 0 Uij ? ?
P(3) 0.3794(1) 0.11701(6) 0.2978(1) 0 Uij ? ?
P(4) 0.1508(1) 0.02840(6) 0.2584(1) 0 Uij ? ?
O() 0.1828(4) 0.1172(2) 0.5240(3) 0 Uij ? ?
C(1) 0.1647(5) 0.1343(2) 0.4302(4) 0 Uij ? ?
C(2) 0.3858(4) 0.2591(2) 0.3304(4) 0 Uij ? ?
C(3) 0.3958(5) 0.2926(2) 0.2310(4) 0 Uij ? ?
C(4) 0.4907(6) 0.3366(2) 0.2256(5) 0 Uij ? ?
C(5) 0.5772(5) 0.3498(3) 0.3195(6) 0 Uij ? ?
C(6) 0.5699(5) 0.3185(3) 0.4163(5) 0 Uij ? ?
C(7) 0.4760(5) 0.2739(2) 0.4202(4) 0 Uij ? ?
C(8) -0.1231(4) 0.0626(2) 0.2339(4) 0 Uij ? ?
C(9) -0.1839(5) 0.0693(2) 0.1237(4) 0 Uij ? ?
C(10) -0.2879(5) 0.0327(3) 0.0781(4) 0 Uij ? ?
C(11) -0.3332(5) -0.0129(2) 0.1410(5) 0 Uij ? ?
C(12) -0.2766(5) -0.0210(2) 0.2502(5) 0 Uij ? ?
C(13) -0.1742(5) 0.0160(2) 0.2942(4) 0 Uij ? ?
C(14) -0.1980(5) 0.2270(3) 0.2216(5) 0 Uij ? ?
C(15) -0.2103(5) 0.1670(3) 0.4285(5) 0 Uij ? ?
C(16) -0.0217(4) 0.2585(2) 0.4169(4) 0 Uij ? ?
C(17) 0.0777(5) 0.3281(2) 0.2493(5) 0 Uij ? ?
C(18) 0.1868(5) 0.3379(3) 0.4768(5) 0 Uij ? ?
C(19) 0.0886(5) -0.0243(2) 0.1443(4) 0 Uij ? ?
C(20) 0.1871(5) -0.0283(2) 0.3727(4) 0 Uij ? ?
C(21) 0.3038(4) 0.0483(2) 0.2211(4) 0 Uij ? ?
C(22) 0.4965(5) 0.1369(2) 0.2122(5) 0 Uij ? ?
C(23) 0.4747(5) 0.0810(3) 0.4183(5) 0 Uij ? ?
H(1) 0 0 0 0 Uij ? ?
H(2) 0 0 0 0 Uij ? ?
H(3) 0 0 0 0 Uij ? ?
H(4) 0 0 0 0 Uij ? ?
H(5) 0 0 0 0 Uij ? ?
H(6) 0 0 0 0 Uij ? ?
H(7) 0 0 0 0 Uij ? ?
H(8) 0 0 0 0 Uij ? ?
H(9) 0 0 0 0 Uij ? ?
H(10) 0 0 0 0 Uij ? ?
H(11) 0 0 0 0 Uij ? ?
H(12) 0 0 0 0 Uij ? ?
H(13) 0 0 0 0 Uij ? ?
H(14) 0 0 0 0 Uij ? ?
H(15) 0 0 0 0 Uij ? ?
H(16) 0 0 0 0 Uij ? ?
H(17) 0 0 0 0 Uij ? ?
H(18) 0 0 0 0 Uij ? ?
H(19) 0 0 0 0 Uij ? ?
H(20) 0 0 0 0 Uij ? ?
H(21) 0 0 0 0 Uij ? ?
H(22) 0 0 0 0 Uij ? ?
H(23) 0 0 0 0 Uij ? ?
H(24) 0 0 0 0 Uij ? ?
H(25) 0 0 0 0 Uij ? ?
H(26) 0 0 0 0 Uij ? ?
H(27) 0 0 0 0 Uij ? ?
H(28) 0 0 0 0 Uij ? ?
H(29) 0 0 0 0 Uij ? ?
H(30) 0 0 0 0 Uij ? ?
H(31) 0 0 0 0 Uij ? ?
H(32) 0 0 0 0 Uij ? ?
H(33) 0 0 0 0 Uij ? ?
H(34) 0 0 0 0 Uij ? ?
H(35) 0 0 0 0 Uij ? ?
H(36) 0 0 0 0 Uij ? ?
H(37) 0 0 0 0 Uij ? ?
H(38) 0 0 0 0 Uij ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rh 0 8 -1.118 0.919 'International Tables'
P 0 16 0.102 0.094 'International Tables'
C 0 92 0.003 0.002 'International Tables'
O 0 4 0.011 0.006 'International Tables'
H 0 152 0.000 0.000 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
? ? ?
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Rh(2) Rh(1) P(1) 92.03(4) ? ? ? yes
Rh(2) Rh(1) P(3) 93.35(4) ? ? ? yes
Rh(2) Rh(1) C(1) 44.7(1) ? ? ? yes
Rh(2) Rh(1) C(2) 166.2(1) ? ? ? yes
P(1) Rh(1) P(3) 172.97(5) ? ? ? yes
P(1) Rh(1) C(1) 95.1(1) ? ? ? yes
P(1) Rh(1) C(2) 86.1(1) ? ? ? yes
P(3) Rh(1) C(1) 91.9(1) ? ? ? yes
P(3) Rh(1) C(2) 87.6(1) ? ? ? yes
C(1) Rh(1) C(2) 149.1(2) ? ? ? yes
Rh(1) Rh(2) P(2) 93.35(4) ? ? ? yes
Rh(1) Rh(2) P(4) 92.97(3) ? ? ? yes
Rh(1) Rh(2) C(1) 44.2(1) ? ? ? yes
Rh(1) Rh(2) C(8) 166.6(1) ? ? ? yes
P(2) Rh(2) P(4) 173.68(5) ? ? ? yes
P(2) Rh(2) C(1) 93.7(1) ? ? ? yes
P(2) Rh(2) C(8) 86.2(1) ? ? ? yes
P(4) Rh(2) C(1) 90.7(1) ? ? ? yes
P(4) Rh(2) C(8) 87.6(1) ? ? ? yes
C(1) Rh(2) C(8) 149.2(2) ? ? ? yes
Rh(1) P(1) C(16) 114.5(2) ? ? ? yes
Rh(1) P(1) C(17) 113.7(2) ? ? ? yes
Rh(1) P(1) C(18) 120.0(2) ? ? ? yes
C(16) P(1) C(17) 103.6(2) ? ? ? yes
C(16) P(1) C(18) 100.4(2) ? ? ? yes
C(17) P(1) C(18) 102.3(3) ? ? ? yes
Rh(2) P(2) C(14) 117.0(2) ? ? ? yes
Rh(2) P(2) C(15) 116.1(2) ? ? ? yes
Rh(2) P(2) C(16) 114.5(2) ? ? ? yes
C(14) P(2) C(15) 102.6(3) ? ? ? yes
C(14) P(2) C(16) 103.6(2) ? ? ? yes
C(15) P(2) C(16) 100.9(2) ? ? ? yes
Rh(1) P(3) C(21) 115.2(2) ? ? ? yes
Rh(1) P(3) C(22) 119.7(2) ? ? ? yes
Rh(1) P(3) C(23) 114.0(2) ? ? ? yes
C(21) P(3) C(22) 100.5(2) ? ? ? yes
C(21) P(3) C(23) 103.3(2) ? ? ? yes
C(22) P(3) C(23) 101.8(2) ? ? ? yes
Rh(2) P(4) C(19) 120.0(2) ? ? ? yes
Rh(2) P(4) C(20) 113.3(2) ? ? ? yes
Rh(2) P(4) C(21) 115.3(2) ? ? ? yes
C(19) P(4) C(20) 101.1(2) ? ? ? yes
C(19) P(4) C(21) 100.6(2) ? ? ? yes
C(20) P(4) C(21) 104.4(2) ? ? ? yes
Rh(1) C(1) Rh(2) 91.2(2) ? ? ? yes
Rh(1) C(1) O 135.6(4) ? ? ? yes
Rh(2) C(1) O 133.2(4) ? ? ? yes
Rh(1) C(2) C(3) 122.7(4) ? ? ? yes
Rh(1) C(2) C(7) 122.3(4) ? ? ? yes
C(3) C(2) C(7) 115.0(4) ? ? ? yes
C(2) C(3) C(4) 122.1(5) ? ? ? yes
C(3) C(4) C(5) 119.8(5) ? ? ? yes
C(4) C(5) C(6) 119.4(5) ? ? ? yes
C(5) C(6) C(7) 120.2(5) ? ? ? yes
C(2) C(7) C(6) 123.5(5) ? ? ? yes
Rh(2) C(8) C(9) 123.4(3) ? ? ? yes
Rh(2) C(8) C(13) 122.1(4) ? ? ? yes
C(9) C(8) C(13) 114.4(4) ? ? ? yes
C(8) C(9) C(10) 122.9(5) ? ? ? yes
C(9) C(10) C(11) 120.1(5) ? ? ? yes
C(10) C(11) C(12) 119.0(5) ? ? ? yes
C(11) C(12) C(13) 120.2(5) ? ? ? yes
C(8) C(13) C(12) 123.4(5) ? ? ? yes
P(1) C(16) P(2) 111.8(2) ? ? ? yes
P(3) C(21) P(4) 113.4(2) ? ? ? yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh(1) Rh(2) 2.8254(5) ? ? yes
Rh(1) P(1) 2.285(1) ? ? yes
Rh(1) P(3) 2.293(1) ? ? yes
Rh(1) C(1) 1.969(5) ? ? yes
Rh(1) C(2) 2.066(5) ? ? yes
Rh(2) P(2) 2.279(1) ? ? yes
Rh(2) P(4) 2.291(1) ? ? yes
Rh(2) C(1) 1.987(5) ? ? yes
Rh(2) C(8) 2.072(5) ? ? yes
P(1) C(16) 1.833(5) ? ? yes
P(1) C(17) 1.822(6) ? ? yes
P(1) C(18) 1.828(5) ? ? yes
P(2) C(14) 1.821(6) ? ? yes
P(2) C(15) 1.832(5) ? ? yes
P(2) C(16) 1.842(5) ? ? yes
P(3) C(21) 1.842(5) ? ? yes
P(3) C(22) 1.823(5) ? ? yes
P(3) C(23) 1.821(6) ? ? yes
P(4) C(19) 1.824(5) ? ? yes
P(4) C(20) 1.831(5) ? ? yes
P(4) C(21) 1.841(5) ? ? yes
O C(1) 1.188(6) ? ? yes
C(2) C(3) 1.424(7) ? ? yes
C(2) C(7) 1.380(7) ? ? yes
C(3) C(4) 1.397(7) ? ? yes
C(4) C(5) 1.385(8) ? ? yes
C(5) C(6) 1.369(8) ? ? yes
C(6) C(7) 1.393(7) ? ? yes
C(8) C(9) 1.406(7) ? ? yes
C(8) C(13) 1.396(6) ? ? yes
C(9) C(10) 1.404(7) ? ? yes
C(10) C(11) 1.372(7) ? ? yes
C(11) C(12) 1.384(8) ? ? yes
C(12) C(13) 1.391(7) ? ? yes
