#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:14:54 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261674 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/59/7705971.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_7705971
loop_
_publ_author_name
'Cheng, Ming-Chuan'
'Lee, Gene-Hsiang'
'Lin, Tien-Sung'
'Liu, Yu-Chiao'
'Chiang, Ming-Hsi'
'Peng, Shie-Ming'
_publ_section_title
;
 A new series of heteronuclear metal strings,
 MRhRh(dpa)₄Cl₂ and
 MRhRhM(dpa)₄X₂, from the reactions of
 Rh₂(dpa)₄ with metal ions of group 7 to group 12.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              520
_journal_page_last               534
_journal_paper_doi               10.1039/d0dt03311a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C45 H44 Cl6 N12 O Rh2 Zn2'
_chemical_formula_weight         1318.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-21 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.0623(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.3384(15)
_cell_length_b                   11.8646(8)
_cell_length_c                   20.0326(14)
_cell_measurement_reflns_used    4465
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.32
_cell_volume                     4885.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18565
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.982
_exptl_absorpt_coefficient_mu    2.013
_exptl_absorpt_correction_T_max  0.7521
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            pale-green
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5626
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0448P)²+23.1102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4892
_reflns_number_total             5626
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03311a2.cif
_cod_data_source_block           ic17222
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705966--7705984.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7705971
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.689
_shelx_estimated_absorpt_t_max   0.752
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.05143(2) 0.05664(2) 0.24296(2) 0.01579(9) Uani 1 1 d . . . . .
Zn1 Zn 0.19903(2) 0.13125(4) 0.31286(2) 0.02190(12) Uani 1 1 d . . . . .
Cl1 Cl 0.15855(4) 0.02453(9) 0.21392(5) 0.0252(2) Uani 1 1 d . . . . .
Cl2 Cl 0.30483(5) 0.17086(11) 0.34519(6) 0.0369(3) Uani 1 1 d . . . . .
N1 N 0.18652(15) 0.0680(3) 0.40032(17) 0.0223(7) Uani 1 1 d . . . . .
N2 N 0.08829(14) -0.0285(3) 0.34072(16) 0.0190(6) Uani 1 1 d . . . . .
N3 N -0.01846(14) -0.0943(3) 0.31139(16) 0.0188(6) Uani 1 1 d . . . . .
N4 N 0.15666(15) 0.2848(3) 0.28724(17) 0.0221(7) Uani 1 1 d . . . . .
N5 N 0.06883(14) 0.2051(3) 0.30466(16) 0.0200(6) Uani 1 1 d . . . . .
N6 N -0.00492(14) 0.1402(3) 0.35233(16) 0.0195(6) Uani 1 1 d . . . . .
C1 C 0.2340(2) 0.1037(4) 0.4632(2) 0.0307(9) Uani 1 1 d . . . . .
H1 H 0.268249 0.147998 0.460131 0.037 Uiso 1 1 calc R U . . .
C2 C 0.2357(2) 0.0802(4) 0.5302(2) 0.0386(11) Uani 1 1 d . . . . .
H2 H 0.270115 0.106855 0.572693 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1853(2) 0.0157(4) 0.5346(2) 0.0359(10) Uani 1 1 d . . . . .
H3 H 0.184619 -0.002083 0.580578 0.043 Uiso 1 1 calc R U . . .
C4 C 0.1374(2) -0.0215(4) 0.4731(2) 0.0287(9) Uani 1 1 d . . . . .
H4 H 0.103070 -0.065530 0.476154 0.034 Uiso 1 1 calc R U . . .
C5 C 0.13752(17) 0.0041(3) 0.4038(2) 0.0212(7) Uani 1 1 d . . . . .
C6 C 0.04654(18) -0.1127(3) 0.34463(19) 0.0205(7) Uani 1 1 d . . . . .
C7 C 0.06954(19) -0.2176(3) 0.3770(2) 0.0255(8) Uani 1 1 d . . . . .
H7 H 0.115070 -0.229750 0.400682 0.031 Uiso 1 1 calc R U . . .
C8 C 0.0274(2) -0.3025(3) 0.3748(2) 0.0274(8) Uani 1 1 d . . . . .
H8 H 0.043230 -0.373147 0.397013 0.033 Uiso 1 1 calc R U . . .
C9 C -0.03918(19) -0.2834(3) 0.3395(2) 0.0247(8) Uani 1 1 d . . . . .
H9 H -0.069715 -0.340604 0.337020 0.030 Uiso 1 1 calc R U . . .
C10 C -0.05962(18) -0.1798(3) 0.3083(2) 0.0216(8) Uani 1 1 d . . . . .
H10 H -0.105006 -0.167499 0.283158 0.026 Uiso 1 1 calc R U . . .
C11 C 0.1890(2) 0.3752(4) 0.2769(2) 0.0297(9) Uani 1 1 d . . . . .
H11 H 0.227296 0.362532 0.268110 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1694(2) 0.4831(4) 0.2786(2) 0.0333(10) Uani 1 1 d . . . . .
H12 H 0.192693 0.544637 0.270074 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1143(2) 0.5007(4) 0.2932(2) 0.0331(10) Uani 1 1 d . . . . .
H13 H 0.100121 0.575288 0.296246 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0805(2) 0.4108(3) 0.3031(2) 0.0270(8) Uani 1 1 d . . . . .
H14 H 0.042909 0.422802 0.313278 0.032 Uiso 1 1 calc R U . . .
C15 C 0.10152(18) 0.3001(3) 0.29819(19) 0.0214(7) Uani 1 1 d . . . . .
C16 C 0.04708(17) 0.2055(3) 0.3604(2) 0.0204(7) Uani 1 1 d . . . . .
C17 C 0.08072(19) 0.2608(4) 0.4271(2) 0.0281(9) Uani 1 1 d . . . . .
H17 H 0.116137 0.309242 0.432209 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0627(2) 0.2454(4) 0.4841(2) 0.0351(10) Uani 1 1 d . . . . .
H18 H 0.085746 0.282200 0.529013 0.042 Uiso 1 1 calc R U . . .
C19 C 0.0104(2) 0.1752(4) 0.4759(2) 0.0350(10) Uani 1 1 d . . . . .
H19 H -0.002725 0.162443 0.515016 0.042 Uiso 1 1 calc R U . . .
C20 C -0.02155(19) 0.1249(4) 0.4098(2) 0.0275(9) Uani 1 1 d . . . . .
H20 H -0.057244 0.076771 0.404019 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2932(6) -0.188(2) 0.4463(7) 0.131(7) Uani 0.5 1 d D U P A 1
H21A H 0.281084 -0.114695 0.460796 0.157 Uiso 0.5 1 calc R U P A 1
H21B H 0.297687 -0.244849 0.484209 0.157 Uiso 0.5 1 calc R U P A 1
Cl3 Cl 0.2361(3) -0.2315(5) 0.3608(3) 0.1213(17) Uani 0.5 1 d D U P A 1
Cl4 Cl 0.3651(4) -0.1775(8) 0.4303(5) 0.184(3) Uani 0.5 1 d D U P A 1
C22 C 0.2695(12) -0.209(3) 0.4421(14) 0.190(7) Uani 0.5 1 d D . P B -2
H22A H 0.229906 -0.244266 0.407587 0.284 Uiso 0.5 1 calc R U P B -2
H22B H 0.298326 -0.266489 0.473264 0.284 Uiso 0.5 1 calc R U P B -2
H22C H 0.257988 -0.154496 0.472055 0.284 Uiso 0.5 1 calc R U P B -2
C23 C 0.3052(7) -0.1458(17) 0.3996(8) 0.106(6) Uani 0.5 1 d D U P B -2
H23A H 0.316966 -0.199706 0.368994 0.128 Uiso 0.5 1 calc R U P B -2
H23B H 0.276466 -0.087263 0.367780 0.128 Uiso 0.5 1 calc R U P B -2
O1 O 0.3614(7) -0.0962(15) 0.4509(9) 0.190(7) Uani 0.5 1 d D U P B -2
C24 C 0.4108(7) -0.0798(13) 0.4241(8) 0.092(5) Uani 0.5 1 d D U P B -2
H24A H 0.392917 -0.036193 0.378368 0.110 Uiso 0.5 1 calc R U P B -2
H24B H 0.425145 -0.153992 0.413115 0.110 Uiso 0.5 1 calc R U P B -2
C25 C 0.4677(7) -0.0191(16) 0.4770(11) 0.133(8) Uani 0.5 1 d D U P B -2
H25A H 0.500703 -0.009417 0.456607 0.200 Uiso 0.5 1 calc R U P B -2
H25B H 0.453822 0.054937 0.487271 0.200 Uiso 0.5 1 calc R U P B -2
H25C H 0.486033 -0.062804 0.522000 0.200 Uiso 0.5 1 calc R U P B -2
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
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
_geom_angle_publ_flag
N6 Rh1 N2 173.35(11) 2 . ?
N6 Rh1 N3 88.99(12) 2 2 ?
N2 Rh1 N3 90.19(12) . 2 ?
N6 Rh1 N5 92.98(12) 2 . ?
N2 Rh1 N5 86.51(12) . . ?
N3 Rh1 N5 168.24(11) 2 . ?
N6 Rh1 Rh1 87.16(8) 2 2 ?
N2 Rh1 Rh1 86.19(8) . 2 ?
N3 Rh1 Rh1 84.45(8) 2 2 ?
N5 Rh1 Rh1 84.08(8) . 2 ?
N6 Rh1 Cl1 92.08(8) 2 . ?
N2 Rh1 Cl1 94.44(8) . . ?
N3 Rh1 Cl1 85.85(8) 2 . ?
N5 Rh1 Cl1 105.65(8) . . ?
Rh1 Rh1 Cl1 170.27(2) 2 . ?
N6 Rh1 Zn1 109.82(8) 2 . ?
N2 Rh1 Zn1 75.99(8) . . ?
N3 Rh1 Zn1 124.62(8) 2 . ?
N5 Rh1 Zn1 65.40(8) . . ?
Rh1 Rh1 Zn1 145.145(16) 2 . ?
Cl1 Rh1 Zn1 43.70(2) . . ?
N1 Zn1 N4 110.12(13) . . ?
N1 Zn1 Cl1 114.49(10) . . ?
N4 Zn1 Cl1 107.46(9) . . ?
N1 Zn1 Cl2 108.37(9) . . ?
N4 Zn1 Cl2 102.70(9) . . ?
Cl1 Zn1 Cl2 113.04(4) . . ?
N1 Zn1 Rh1 78.81(9) . . ?
N4 Zn1 Rh1 80.61(9) . . ?
Cl1 Zn1 Rh1 57.08(2) . . ?
Cl2 Zn1 Rh1 170.04(3) . . ?
Zn1 Cl1 Rh1 79.22(3) . . ?
C5 N1 C1 118.7(3) . . ?
C5 N1 Zn1 129.8(3) . . ?
C1 N1 Zn1 111.4(3) . . ?
C5 N2 C6 117.8(3) . . ?
C5 N2 Rh1 128.0(3) . . ?
C6 N2 Rh1 112.2(2) . . ?
C10 N3 C6 118.6(3) . . ?
C10 N3 Rh1 121.8(3) . 2 ?
C6 N3 Rh1 119.2(2) . 2 ?
C15 N4 C11 119.8(3) . . ?
C15 N4 Zn1 116.5(3) . . ?
C11 N4 Zn1 121.8(3) . . ?
C15 N5 C16 116.2(3) . . ?
C15 N5 Rh1 127.9(2) . . ?
C16 N5 Rh1 115.8(2) . . ?
C16 N6 C20 118.9(3) . . ?
C16 N6 Rh1 119.3(2) . 2 ?
C20 N6 Rh1 121.5(3) . 2 ?
C2 C1 N1 124.2(4) . . ?
C1 C2 C3 117.8(4) . . ?
C4 C3 C2 119.5(4) . . ?
C3 C4 C5 121.2(4) . . ?
N1 C5 N2 119.0(3) . . ?
N1 C5 C4 118.7(3) . . ?
N2 C5 C4 122.3(3) . . ?
N3 C6 N2 118.0(3) . . ?
N3 C6 C7 119.8(3) . . ?
N2 C6 C7 122.1(3) . . ?
C8 C7 C6 121.0(4) . . ?
C7 C8 C9 118.7(4) . . ?
C10 C9 C8 118.4(4) . . ?
N3 C10 C9 123.4(4) . . ?
N4 C11 C12 123.1(4) . . ?
C11 C12 C13 118.0(4) . . ?
C14 C13 C12 120.0(4) . . ?
C13 C14 C15 120.0(4) . . ?
N4 C15 N5 117.3(3) . . ?
N4 C15 C14 119.2(4) . . ?
N5 C15 C14 123.5(3) . . ?
N6 C16 N5 117.3(3) . . ?
N6 C16 C17 119.6(3) . . ?
N5 C16 C17 122.7(3) . . ?
C18 C17 C16 120.5(4) . . ?
C17 C18 C19 119.4(4) . . ?
C20 C19 C18 118.0(4) . . ?
N6 C20 C19 123.4(4) . . ?
Cl4 C21 Cl3 102.1(7) . . ?
O1 C23 C22 107.6(9) . . ?
C23 O1 C24 112.8(10) . . ?
O1 C24 C25 111.8(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N6 2.038(3) 2 ?
Rh1 N2 2.066(3) . ?
Rh1 N3 2.075(3) 2 ?
Rh1 N5 2.099(3) . ?
Rh1 Rh1 2.4221(5) 2 ?
Rh1 Cl1 2.7020(9) . ?
Rh1 Zn1 3.1621(5) . ?
Zn1 N1 2.024(3) . ?
Zn1 N4 2.025(3) . ?
Zn1 Cl1 2.2239(10) . ?
Zn1 Cl2 2.2419(11) . ?
N1 C5 1.355(5) . ?
N1 C1 1.359(5) . ?
N2 C5 1.366(5) . ?
N2 C6 1.389(5) . ?
N3 C10 1.354(5) . ?
N3 C6 1.357(5) . ?
N4 C15 1.345(5) . ?
N4 C11 1.354(5) . ?
N5 C15 1.376(5) . ?
N5 C16 1.382(4) . ?
N6 C16 1.352(5) . ?
N6 C20 1.353(5) . ?
C1 C2 1.356(6) . ?
C2 C3 1.392(6) . ?
C3 C4 1.352(6) . ?
C4 C5 1.422(5) . ?
C6 C7 1.404(5) . ?
C7 C8 1.368(6) . ?
C8 C9 1.392(6) . ?
C9 C10 1.373(6) . ?
C11 C12 1.358(6) . ?
C12 C13 1.387(6) . ?
C13 C14 1.366(6) . ?
C14 C15 1.411(6) . ?
C16 C17 1.411(5) . ?
C17 C18 1.364(6) . ?
C18 C19 1.392(6) . ?
C19 C20 1.371(6) . ?
C21 Cl4 1.760(10) . ?
C21 Cl3 1.765(10) . ?
C22 C23 1.564(10) . ?
C23 O1 1.404(9) . ?
O1 C24 1.417(9) . ?
C24 C25 1.483(9) . ?
