#------------------------------------------------------------------------------
#$Date: 2019-11-23 16:21:21 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233983 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/94/4349430.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_4349430
loop_
_publ_author_name
'Ismail, Muhammad Luthfi Bin'
'Liu, Fu-Quan'
'Yim, Wai-Leung'
'Ganguly, Rakesh'
'Li, Yongxin'
'So, Cheuk-Wai'
_publ_section_title
;
 Reactivity of a Base-Stabilized Germanium(I) Dimer toward Group 9
 Metal(I) Chloride and Dimanganese Decacarbonyl.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5402
_journal_page_last               5410
_journal_paper_doi               10.1021/acs.inorgchem.7b00503
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C37 H48 Cl Ge N O2 Rh2'
_chemical_formula_weight         852.62
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   18.8722(8)
_cell_length_b                   15.9812(7)
_cell_length_c                   11.2988(5)
_cell_measurement_reflns_used    1918
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.81
_cell_volume                     3407.7(3)
_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      103(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1164
_diffrn_reflns_av_sigmaI/netI    0.1255
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25372
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.946
_exptl_absorpt_correction_T_max  0.9621
_exptl_absorpt_correction_T_min  0.9090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.226
_refine_diff_density_min         -2.466
_refine_diff_density_rms         0.502
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         5303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0956P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1924
_reflns_number_gt                2891
_reflns_number_total             5303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7b00503_si_002.cif
_cod_data_source_block           scw782s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4349430
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ge1 Ge 0.04698(5) 0.2500 0.95871(9) 0.0131(2) Uani 1 2 d S
Rh1 Rh 0.14434(2) 0.15366(3) 0.96763(5) 0.01353(15) Uani 1 1 d .
C1 C -0.0465(4) 0.2500 1.0320(8) 0.0121(17) Uani 1 2 d S
C2 C -0.0675(5) 0.2500 1.1483(9) 0.018(2) Uani 1 2 d S
C3 C -0.0745(6) 0.2500 1.3443(11) 0.045(4) Uani 1 2 d S
H3A H -0.0667 0.1998 1.3941 0.054 Uiso 0.50 1 calc PR
H3B H -0.0667 0.3002 1.3941 0.054 Uiso 0.50 1 calc PR
C4 C -0.1383(5) 0.2500 1.1806(10) 0.025(2) Uani 1 2 d S
C5 C -0.1918(5) 0.2500 1.0982(11) 0.025(2) Uani 1 2 d S
H5 H -0.2402 0.2500 1.1217 0.030 Uiso 1 2 calc SR
C6 C -0.1733(5) 0.2500 0.9821(11) 0.024(2) Uani 1 2 d S
H6 H -0.2092 0.2500 0.9233 0.029 Uiso 1 2 calc SR
C7 C -0.1016(5) 0.2500 0.9473(9) 0.017(2) Uani 1 2 d S
C8 C -0.0777(5) 0.2500 0.8257(9) 0.017(2) Uani 1 2 d S
C9 C -0.1298(5) 0.2500 0.7242(10) 0.029(3) Uani 1 2 d S
H9A H -0.1599 0.2000 0.7288 0.044 Uiso 0.50 1 d PR
H9B H -0.1041 0.2500 0.6492 0.044 Uiso 1 2 d SR
H9C H -0.1599 0.3000 0.7290 0.044 Uiso 0.50 1 d PR
C10 C 0.0242(5) 0.2500 0.6950(9) 0.021(2) Uani 1 2 d S
C11 C 0.0402(4) 0.1729(5) 0.6423(6) 0.0214(16) Uani 1 1 d .
C12 C 0.0213(5) 0.0902(5) 0.7003(7) 0.0327(19) Uani 1 1 d .
H12 H 0.0091 0.1025 0.7847 0.039 Uiso 1 1 calc R
C13 C -0.0439(4) 0.0497(6) 0.6440(8) 0.039(2) Uani 1 1 d .
H13A H -0.0852 0.0859 0.6560 0.059 Uiso 1 1 calc R
H13B H -0.0526 -0.0048 0.6808 0.059 Uiso 1 1 calc R
H13C H -0.0358 0.0422 0.5590 0.059 Uiso 1 1 calc R
C14 C 0.0850(5) 0.0288(6) 0.7015(9) 0.048(3) Uani 1 1 d .
H14A H 0.0982 0.0147 0.6200 0.072 Uiso 1 1 calc R
H14B H 0.0718 -0.0223 0.7440 0.072 Uiso 1 1 calc R
H14C H 0.1254 0.0553 0.7413 0.072 Uiso 1 1 calc R
C15 C 0.0732(4) 0.1751(6) 0.5309(7) 0.037(2) Uani 1 1 d .
H15 H 0.0846 0.1242 0.4918 0.044 Uiso 1 1 calc R
C16 C 0.0892(6) 0.2500 0.4778(11) 0.038(3) Uani 1 2 d S
H16 H 0.1119 0.2500 0.4028 0.046 Uiso 1 2 calc SR
C17 C 0.0958(4) 0.0525(4) 1.0558(6) 0.0212(16) Uani 1 1 d .
H17 H 0.0438 0.0475 1.0411 0.025 Uiso 1 1 calc R
C18 C 0.1143(3) 0.1152(5) 1.1379(6) 0.0179(14) Uani 1 1 d .
H18 H 0.0728 0.1464 1.1707 0.022 Uiso 1 1 calc R
C19 C 0.1778(4) 0.1134(6) 1.2193(7) 0.033(2) Uani 1 1 d .
H19A H 0.1837 0.1695 1.2551 0.039 Uiso 1 1 calc R
H19B H 0.1683 0.0734 1.2843 0.039 Uiso 1 1 calc R
C20 C 0.2459(4) 0.0891(6) 1.1598(7) 0.032(2) Uani 1 1 d .
H20A H 0.2857 0.1159 1.2025 0.039 Uiso 1 1 calc R
H20B H 0.2520 0.0278 1.1665 0.039 Uiso 1 1 calc R
C21 C 0.2500(3) 0.1131(5) 1.0319(7) 0.0220(15) Uani 1 1 d .
H21 H 0.2899 0.1515 1.0112 0.026 Uiso 1 1 calc R
C22 C 0.2287(4) 0.0606(5) 0.9417(7) 0.0221(17) Uani 1 1 d .
H22 H 0.2559 0.0673 0.8664 0.027 Uiso 1 1 calc R
C23 C 0.1998(5) -0.0255(5) 0.9613(8) 0.035(2) Uani 1 1 d .
H23A H 0.2378 -0.0611 0.9948 0.042 Uiso 1 1 calc R
H23B H 0.1862 -0.0496 0.8839 0.042 Uiso 1 1 calc R
C24 C 0.1362(4) -0.0287(5) 1.0432(8) 0.035(2) Uani 1 1 d .
H24A H 0.1032 -0.0721 1.0137 0.042 Uiso 1 1 calc R
H24B H 0.1525 -0.0464 1.1226 0.042 Uiso 1 1 calc R
Cl1 Cl 0.19058(11) 0.2500 0.8202(2) 0.0177(5) Uani 1 2 d S
N1 N -0.0086(4) 0.2500 0.8109(7) 0.0144(17) Uani 1 2 d S
O1 O -0.0259(4) 0.2500 1.2494(6) 0.0268(17) Uani 1 2 d S
O2 O -0.1445(4) 0.2500 1.3009(7) 0.037(2) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
C1 Ge1 N1 83.0(4) . .
C1 Ge1 Rh1 132.48(14) . .
N1 Ge1 Rh1 116.28(16) . .
C1 Ge1 Rh1 132.48(14) . 7_565
N1 Ge1 Rh1 116.28(16) . 7_565
Rh1 Ge1 Rh1 79.84(4) . 7_565
C18 Rh1 C17 39.2(3) . .
C18 Rh1 C22 96.8(3) . .
C17 Rh1 C22 81.9(3) . .
C18 Rh1 C21 81.8(3) . .
C17 Rh1 C21 90.7(3) . .
C22 Rh1 C21 36.4(3) . .
C18 Rh1 Ge1 91.1(2) . .
C17 Rh1 Ge1 100.34(19) . .
C22 Rh1 Ge1 169.5(2) . .
C21 Rh1 Ge1 152.8(2) . .
C18 Rh1 Cl1 155.7(2) . .
C17 Rh1 Cl1 164.9(2) . .
C22 Rh1 Cl1 94.4(2) . .
C21 Rh1 Cl1 95.0(2) . .
Ge1 Rh1 Cl1 80.77(5) . .
C18 Rh1 Rh1 107.0(2) . 7_565
C17 Rh1 Rh1 140.08(19) . 7_565
C22 Rh1 Rh1 132.6(2) . 7_565
C21 Rh1 Rh1 107.0(2) . 7_565
Ge1 Rh1 Rh1 50.080(18) . 7_565
Cl1 Rh1 Rh1 50.69(4) . 7_565
C2 C1 C7 115.8(8) . .
C2 C1 Ge1 131.9(7) . .
C7 C1 Ge1 112.3(7) . .
C1 C2 O1 128.7(8) . .
C1 C2 C4 122.1(10) . .
O1 C2 C4 109.2(9) . .
O2 C3 O1 110.2(10) . .
O2 C3 H3A 109.6 . .
O1 C3 H3A 109.6 . .
O2 C3 H3B 109.6 . .
O1 C3 H3B 109.6 . .
H3A C3 H3B 108.1 . .
O2 C4 C5 127.8(9) . .
O2 C4 C2 110.2(9) . .
C5 C4 C2 122.1(10) . .
C6 C5 C4 117.7(9) . .
C6 C5 H5 121.1 . .
C4 C5 H5 121.1 . .
C5 C6 C7 121.1(10) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C6 C7 C1 121.2(9) . .
C6 C7 C8 124.4(9) . .
C1 C7 C8 114.4(8) . .
N1 C8 C7 115.5(8) . .
N1 C8 C9 123.3(9) . .
C7 C8 C9 121.2(8) . .
C8 C9 H9A 109.6 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 108.9 . .
H9B C9 H9C 109.7 . .
C11 C10 C11 123.0(10) . 7_565
C11 C10 N1 118.5(5) . .
C11 C10 N1 118.5(5) 7_565 .
C10 C11 C15 117.0(8) . .
C10 C11 C12 122.1(7) . .
C15 C11 C12 120.9(7) . .
C11 C12 C13 112.1(7) . .
C11 C12 C14 111.9(7) . .
C13 C12 C14 111.1(7) . .
C11 C12 H12 107.1 . .
C13 C12 H12 107.1 . .
C14 C12 H12 107.1 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C11 120.7(9) . .
C16 C15 H15 119.6 . .
C11 C15 H15 119.6 . .
C15 C16 C15 121.4(12) . 7_565
C15 C16 H16 119.3 . .
C15 C16 H16 119.3 7_565 .
C18 C17 C24 123.2(7) . .
C18 C17 Rh1 70.0(4) . .
C24 C17 Rh1 113.3(5) . .
C18 C17 H17 114.2 . .
C24 C17 H17 114.2 . .
Rh1 C17 H17 114.2 . .
C17 C18 C19 125.7(7) . .
C17 C18 Rh1 70.8(4) . .
C19 C18 Rh1 110.5(5) . .
C17 C18 H18 113.9 . .
C19 C18 H18 113.9 . .
Rh1 C18 H18 113.9 . .
C20 C19 C18 114.3(7) . .
C20 C19 H19A 108.7 . .
C18 C19 H19A 108.7 . .
C20 C19 H19B 108.7 . .
C18 C19 H19B 108.7 . .
H19A C19 H19B 107.6 . .
C21 C20 C19 114.2(6) . .
C21 C20 H20A 108.7 . .
C19 C20 H20A 108.7 . .
C21 C20 H20B 108.7 . .
C19 C20 H20B 108.7 . .
H20A C20 H20B 107.6 . .
C22 C21 C20 122.8(7) . .
C22 C21 Rh1 71.0(4) . .
C20 C21 Rh1 110.1(5) . .
C22 C21 H21 114.9 . .
C20 C21 H21 114.9 . .
Rh1 C21 H21 114.9 . .
C21 C22 C23 123.8(7) . .
C21 C22 Rh1 72.6(4) . .
C23 C22 Rh1 109.8(5) . .
C21 C22 H22 114.4 . .
C23 C22 H22 114.4 . .
Rh1 C22 H22 114.4 . .
C22 C23 C24 114.2(6) . .
C22 C23 H23A 108.7 . .
C24 C23 H23A 108.7 . .
C22 C23 H23B 108.7 . .
C24 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
C17 C24 C23 115.3(7) . .
C17 C24 H24A 108.4 . .
C23 C24 H24A 108.4 . .
C17 C24 H24B 108.4 . .
C23 C24 H24B 108.4 . .
H24A C24 H24B 107.5 . .
Rh1 Cl1 Rh1 78.62(7) . 7_565
C8 N1 C10 122.6(8) . .
C8 N1 Ge1 114.8(6) . .
C10 N1 Ge1 122.6(6) . .
C2 O1 C3 104.9(8) . .
C4 O2 C3 105.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 C1 1.948(8) .
Ge1 N1 1.972(8) .
Ge1 Rh1 2.3993(8) .
Ge1 Rh1 2.3993(8) 7_565
Rh1 C18 2.097(6) .
Rh1 C17 2.108(7) .
Rh1 C22 2.198(6) .
Rh1 C21 2.219(6) .
Rh1 Cl1 2.4304(19) .
Rh1 Rh1 3.0794(10) 7_565
C1 C2 1.373(13) .
C1 C7 1.414(13) .
C2 O1 1.386(12) .
C2 C4 1.386(13) .
C3 O2 1.409(14) .
C3 O1 1.411(13) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 O2 1.364(13) .
C4 C5 1.374(16) .
C5 C6 1.358(16) .
C5 H5 0.9500 .
C6 C7 1.408(13) .
C6 H6 0.9500 .
C7 C8 1.447(13) .
C8 N1 1.315(11) .
C8 C9 1.511(14) .
C9 H9A 0.9818 .
C9 H9B 0.9764 .
C9 H9C 0.9819 .
C10 C11 1.402(8) .
C10 C11 1.402(8) 7_565
C10 N1 1.448(12) .
C11 C15 1.405(11) .
C11 C12 1.518(11) .
C12 C13 1.529(11) .
C12 C14 1.551(12) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.372(11) .
C15 H15 0.9500 .
C16 C15 1.372(11) 7_565
C16 H16 0.9500 .
C17 C18 1.409(10) .
C17 C24 1.511(10) .
C17 H17 1.0000 .
C18 C19 1.510(10) .
C18 H18 1.0000 .
C19 C20 1.501(11) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.497(10) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.380(10) .
C21 H21 1.0000 .
C22 C23 1.496(11) .
C22 H22 1.0000 .
C23 C24 1.517(11) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
Cl1 Rh1 2.4304(19) 7_565
