#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:42:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179985 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/79/7027994.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027994
loop_
_publ_author_name
'Connelly, Neil G.'
'Lewis, Gareth R.'
'Moreno, M. Teresa'
'Orpen, A. Guy'
_publ_section_title
;
 Zinc, cadmium and mercury complexes of redox-active cyanomanganese
 carbonyl ligands: intramolecular electron transfer through tetrahedral
 d10 metal centres 
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1905
_journal_paper_doi               10.1039/a800762d
_journal_year                    1998
_chemical_formula_sum            'C69 H70 Cd Cl2 I2 Mn2 N2 O10 P6'
_chemical_formula_weight         1820.1
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.886(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.800(4)
_cell_length_b                   18.122(4)
_cell_length_c                   22.040(3)
_cell_measurement_reflns_used    214
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.04
_cell_volume                     7606(3)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0989
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18307
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepipids
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.090
_refine_ls_goodness_of_fit_obs   1.149
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_obs          0.0561
_refine_ls_shift/esd_max         -0.068
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0158P)²+62.5650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1113
_refine_ls_wR_factor_obs         0.0883
_reflns_number_observed          3889
_reflns_number_total             5985
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            d800762sup1.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0158P)^2^+62.5650P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0158P)^2^+62.5650P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7606.9(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7027994
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cd1 Cd 1.0000 0.67982(4) 1.7500 0.0239(2) Uani 1 d S .
I1 I 0.91657(14) 0.7571(2) 1.81024(11) 0.0435(7) Uani 0.959(15) d P 1
I1' I 0.9304(21) 0.7776(24) 1.8004(14) 0.028(7) Uiso 0.041(15) d P 2
Mn1 Mn 0.80684(5) 0.52157(6) 1.58930(5) 0.0198(3) Uani 1 d . .
P1 P 0.76892(10) 0.46166(10) 1.66535(8) 0.0194(4) Uani 1 d . .
P2 P 0.70810(9) 0.45708(10) 1.53911(9) 0.0190(4) Uani 1 d . .
P3 P 0.82014(10) 0.56948(11) 1.50043(9) 0.0241(5) Uani 1 d . .
N1 N 0.9294(3) 0.6026(4) 1.6849(3) 0.032(2) Uani 1 d . .
O1 O 0.8624(3) 0.6446(3) 1.5004(2) 0.0370(14) Uani 1 d . .
O2 O 0.8553(3) 0.5126(3) 1.4630(2) 0.042(2) Uani 1 d . .
O3 O 0.7484(3) 0.5929(3) 1.4515(2) 0.0412(15) Uani 1 d . .
O4 O 0.7262(3) 0.6583(3) 1.5991(2) 0.0388(14) Uani 1 d . .
O5 O 0.9126(3) 0.4046(3) 1.5884(2) 0.0359(14) Uani 1 d . .
C1 C 0.6959(3) 0.4117(4) 1.6105(3) 0.020(2) Uani 1 d . .
H1A H 0.6497(3) 0.4227(4) 1.6177(3) 0.024 Uiso 1 calc R .
H1B H 0.7037(3) 0.3577(4) 1.6108(3) 0.024 Uiso 1 calc R .
C2 C 0.7294(4) 0.5117(4) 1.7190(3) 0.024(2) Uani 1 d . .
C3 C 0.7584(4) 0.5785(4) 1.7443(3) 0.027(2) Uani 1 d . .
H3A H 0.7964(4) 0.5991(4) 1.7314(3) 0.032 Uiso 1 calc R .
C4 C 0.7323(4) 0.6155(4) 1.7883(4) 0.031(2) Uani 1 d . .
H4A H 0.7522(4) 0.6611(4) 1.8057(4) 0.038 Uiso 1 calc R .
C5 C 0.6765(4) 0.5845(4) 1.8063(3) 0.030(2) Uani 1 d . .
H5A H 0.6578(4) 0.6097(4) 1.8359(3) 0.036 Uiso 1 calc R .
C6 C 0.6481(4) 0.5183(4) 1.7822(3) 0.033(2) Uani 1 d . .
H6A H 0.6105(4) 0.4976(4) 1.7957(3) 0.040 Uiso 1 calc R .
C7 C 0.6740(4) 0.4814(4) 1.7384(3) 0.032(2) Uani 1 d . .
H7A H 0.6542(4) 0.4356(4) 1.7216(3) 0.038 Uiso 1 calc R .
C8 C 0.8212(4) 0.3937(4) 1.7198(3) 0.024(2) Uani 1 d . .
C9 C 0.8928(4) 0.4049(4) 1.7446(3) 0.029(2) Uani 1 d . .
H9A H 0.9152(4) 0.4449(4) 1.7300(3) 0.035 Uiso 1 calc R .
C10 C 0.9317(4) 0.3579(5) 1.7906(4) 0.040(2) Uani 1 d . .
H10A H 0.9805(4) 0.3668(5) 1.8079(4) 0.047 Uiso 1 calc R .
C11 C 0.9012(5) 0.2983(4) 1.8117(4) 0.040(2) Uani 1 d . .
H11A H 0.9284(5) 0.2660(4) 1.8428(4) 0.048 Uiso 1 calc R .
C12 C 0.8302(5) 0.2867(4) 1.7865(4) 0.034(2) Uani 1 d . .
H12A H 0.8084(5) 0.2458(4) 1.8005(4) 0.040 Uiso 1 calc R .
C13 C 0.7904(4) 0.3337(4) 1.7414(3) 0.029(2) Uani 1 d . .
H13A H 0.7415(4) 0.3249(4) 1.7248(3) 0.034 Uiso 1 calc R .
C14 C 0.6278(4) 0.5097(4) 1.5059(3) 0.023(2) Uani 1 d . .
C15 C 0.5995(4) 0.5161(4) 1.4403(3) 0.025(2) Uani 1 d . .
H15A H 0.6191(4) 0.4883(4) 1.4128(3) 0.030 Uiso 1 calc R .
C16 C 0.5432(4) 0.5627(4) 1.4154(4) 0.032(2) Uani 1 d . .
H16A H 0.5244(4) 0.5668(4) 1.3709(4) 0.038 Uiso 1 calc R .
C17 C 0.5144(4) 0.6034(4) 1.4553(4) 0.033(2) Uani 1 d . .
H17A H 0.4763(4) 0.6360(4) 1.4384(4) 0.040 Uiso 1 calc R .
C18 C 0.5416(4) 0.5965(4) 1.5208(4) 0.031(2) Uani 1 d . .
H18A H 0.5220(4) 0.6243(4) 1.5483(4) 0.037 Uiso 1 calc R .
C19 C 0.5966(4) 0.5493(4) 1.5450(4) 0.029(2) Uani 1 d . .
H19A H 0.6136(4) 0.5436(4) 1.5895(4) 0.035 Uiso 1 calc R .
C20 C 0.7009(4) 0.3796(4) 1.4837(3) 0.021(2) Uani 1 d . .
C21 C 0.7582(4) 0.3574(4) 1.4631(3) 0.024(2) Uani 1 d . .
H21A H 0.8006(4) 0.3850(4) 1.4744(3) 0.029 Uiso 1 calc R .
C22 C 0.7530(4) 0.2944(4) 1.4260(3) 0.026(2) Uani 1 d . .
H22A H 0.7923(4) 0.2784(4) 1.4125(3) 0.032 Uiso 1 calc R .
C23 C 0.6905(4) 0.2547(4) 1.4085(3) 0.028(2) Uani 1 d . .
H23A H 0.6870(4) 0.2122(4) 1.3825(3) 0.034 Uiso 1 calc R .
C24 C 0.6338(4) 0.2769(4) 1.4287(3) 0.030(2) Uani 1 d . .
H24A H 0.5908(4) 0.2504(4) 1.4166(3) 0.036 Uiso 1 calc R .
C25 C 0.6402(4) 0.3386(4) 1.4672(3) 0.024(2) Uani 1 d . .
H25A H 0.6017(4) 0.3529(4) 1.4825(3) 0.029 Uiso 1 calc R .
C26 C 0.9344(5) 0.6537(6) 1.5347(4) 0.068(3) Uani 1 d . .
H26A H 0.9548(5) 0.6049(6) 1.5497(4) 0.081 Uiso 1 calc R .
H26B H 0.9373(5) 0.6850(6) 1.5722(4) 0.081 Uiso 1 calc R .
C27 C 0.9755(5) 0.6879(6) 1.4960(5) 0.064(3) Uani 1 d . .
H27A H 1.0244(5) 0.6932(6) 1.5211(5) 0.096 Uiso 1 calc R .
H27B H 0.9560(5) 0.7366(6) 1.4818(5) 0.096 Uiso 1 calc R .
H27C H 0.9734(5) 0.6566(6) 1.4593(5) 0.096 Uiso 1 calc R .
C28 C 0.8577(5) 0.5242(5) 1.3977(3) 0.042(2) Uani 1 d . .
H28A H 0.8706(5) 0.5759(5) 1.3916(3) 0.050 Uiso 1 calc R .
H28B H 0.8114(5) 0.5136(5) 1.3679(3) 0.050 Uiso 1 calc R .
C29 C 0.9122(5) 0.4723(5) 1.3868(4) 0.061(3) Uani 1 d . .
H29A H 0.9157(5) 0.4781(5) 1.3436(4) 0.092 Uiso 1 calc R .
H29B H 0.8989(5) 0.4214(5) 1.3931(4) 0.092 Uiso 1 calc R .
H29C H 0.9577(5) 0.4834(5) 1.4166(4) 0.092 Uiso 1 calc R .
C30 C 0.7343(7) 0.6488(7) 1.4021(6) 0.069(5) Uani 0.86(2) d P 1
C30' C 0.7153(21) 0.6660(21) 1.4473(21) 0.000(16) Uiso 0.14(2) d P 2
C31 C 0.6778(6) 0.6918(6) 1.3982(8) 0.127(6) Uani 1 d . .
H31A H 0.6729(6) 0.7274(6) 1.3637(8) 0.190 Uiso 1 calc R 1
H31B H 0.6837(6) 0.7184(6) 1.4380(8) 0.190 Uiso 1 calc R 1
H31C H 0.6356(6) 0.6610(6) 1.3899(8) 0.190 Uiso 1 calc R 1
C33 C 0.7560(4) 0.6043(4) 1.5947(3) 0.025(2) Uani 1 d . .
C34 C 0.8848(4) 0.5724(4) 1.6483(4) 0.026(2) Uani 1 d . .
C34 C 0.8702(4) 0.4479(4) 1.5871(3) 0.021(2) Uani 1 d . .
C35 C 0.5000 0.6685(7) 1.7500 0.066(4) Uani 1 d S .
Cl1 Cl 0.50428(12) 0.61314(13) 1.68451(10) 0.0508(6) Uani 1 d . .
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'
P P 0.1023 0.0942 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N1 Cd1 N1 101.3(3) 2_758 .
N1 Cd1 I1' 117.3(7) 2_758 .
N1 Cd1 I1' 112.6(9) . .
N1 Cd1 I1' 112.6(9) 2_758 2_758
N1 Cd1 I1' 117.3(7) . 2_758
I1' Cd1 I1' 96.7(26) . 2_758
N1 Cd1 I1 106.1(2) 2_758 2_758
N1 Cd1 I1 111.3(2) . 2_758
N1 Cd1 I1 111.3(2) 2_758 .
N1 Cd1 I1 106.1(2) . .
I1 Cd1 I1 119.2(2) 2_758 .
C33 Mn1 C34 171.0(3) . .
C33 Mn1 C34 85.3(3) . .
C34 Mn1 C34 86.5(3) . .
C33 Mn1 P3 86.4(2) . .
C34 Mn1 P3 90.8(2) . .
C34 Mn1 P3 98.1(2) . .
C33 Mn1 P2 92.2(2) . .
C34 Mn1 P2 96.6(2) . .
C34 Mn1 P2 167.8(2) . .
P3 Mn1 P2 93.74(8) . .
C33 Mn1 P1 92.6(2) . .
C34 Mn1 P1 92.2(2) . .
C34 Mn1 P1 95.4(2) . .
P3 Mn1 P1 166.41(9) . .
P2 Mn1 P1 72.75(7) . .
C2 P1 C8 100.1(3) . .
C2 P1 C1 105.6(3) . .
C8 P1 C1 107.4(3) . .
C2 P1 Mn1 121.5(2) . .
C8 P1 Mn1 124.0(2) . .
C1 P1 Mn1 96.2(2) . .
C14 P2 C20 103.4(3) . .
C14 P2 C1 105.7(3) . .
C20 P2 C1 102.8(3) . .
C14 P2 Mn1 117.5(2) . .
C20 P2 Mn1 127.7(2) . .
C1 P2 Mn1 96.3(2) . .
O3 P3 O2 104.9(3) . .
O3 P3 O1 98.3(3) . .
O2 P3 O1 104.4(3) . .
O3 P3 Mn1 113.8(2) . .
O2 P3 Mn1 112.2(2) . .
O1 P3 Mn1 121.4(2) . .
C34 N1 Cd1 168.3(6) . .
C26 O1 P3 123.1(6) . .
C28 O2 P3 123.4(5) . .
C30 O3 P3 130.2(6) . .
C30' O3 P3 125.7(16) . .
P1 C1 P2 94.4(3) . .
C3 C2 C7 119.6(7) . .
C3 C2 P1 119.2(5) . .
C7 C2 P1 121.0(6) . .
C4 C3 C2 120.5(7) . .
C3 C4 C5 118.8(7) . .
C6 C5 C4 121.1(7) . .
C5 C6 C7 120.2(7) . .
C6 C7 C2 119.8(7) . .
C9 C8 C13 118.4(7) . .
C9 C8 P1 119.5(6) . .
C13 C8 P1 121.9(6) . .
C10 C9 C8 120.0(7) . .
C11 C10 C9 121.4(8) . .
C12 C11 C10 118.5(8) . .
C11 C12 C13 120.9(7) . .
C12 C13 C8 120.7(7) . .
C19 C14 C15 118.4(7) . .
C19 C14 P2 120.5(6) . .
C15 C14 P2 120.9(5) . .
C16 C15 C14 120.6(7) . .
C17 C16 C15 119.8(7) . .
C16 C17 C18 119.9(7) . .
C19 C18 C17 119.8(7) . .
C18 C19 C14 121.3(7) . .
C25 C20 C21 119.2(7) . .
C25 C20 P2 119.4(5) . .
C21 C20 P2 121.0(6) . .
C20 C21 C22 119.6(7) . .
C23 C22 C21 120.2(7) . .
C24 C23 C22 120.1(7) . .
C23 C24 C25 119.1(7) . .
C20 C25 C24 121.7(7) . .
O1 C26 C27 111.9(8) . .
O2 C28 C29 106.6(6) . .
C31 C30 O3 115.8(11) . .
C31 C30' O3 123.4(33) . .
O4 C33 Mn1 177.3(6) . .
N1 C34 Mn1 177.4(6) . .
O5 C34 Mn1 175.7(6) . .
Cl1 C35 Cl1 111.3(7) 2_658 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.209(7) 2_758
Cd1 N1 2.209(7) .
Cd1 I1' 2.67(2) .
Cd1 I1' 2.67(2) 2_758
Cd1 I1 2.766(2) 2_758
Cd1 I1 2.766(2) .
Mn1 C33 1.828(8) .
Mn1 C34 1.841(8) .
Mn1 C34 1.956(9) .
Mn1 P3 2.223(2) .
Mn1 P2 2.286(2) .
Mn1 P1 2.289(2) .
P1 C2 1.828(7) .
P1 C8 1.829(7) .
P1 C1 1.848(7) .
P2 C14 1.828(7) .
P2 C20 1.841(7) .
P2 C1 1.850(7) .
P3 O3 1.588(5) .
P3 O2 1.595(5) .
P3 O1 1.598(5) .
N1 C34 1.156(9) .
O1 C26 1.429(9) .
O2 C28 1.467(8) .
O3 C30 1.458(12) .
O3 C30' 1.47(4) .
O4 C33 1.160(8) .
O5 C34 1.145(8) .
C2 C3 1.390(10) .
C2 C7 1.393(10) .
C3 C4 1.389(9) .
C4 C5 1.391(10) .
C5 C6 1.369(10) .
C6 C7 1.385(9) .
C8 C9 1.389(10) .
C8 C13 1.392(9) .
C9 C10 1.386(10) .
C10 C11 1.378(11) .
C11 C12 1.378(11) .
C12 C13 1.381(10) .
C14 C19 1.390(9) .
C14 C15 1.405(9) .
C15 C16 1.387(10) .
C16 C17 1.385(10) .
C17 C18 1.400(10) .
C18 C19 1.372(10) .
C20 C25 1.375(9) .
C20 C21 1.391(9) .
C21 C22 1.393(10) .
C22 C23 1.391(10) .
C23 C24 1.379(10) .
C24 C25 1.387(9) .
C26 C27 1.467(11) .
C28 C29 1.500(11) .
C30 C31 1.347(15) .
C30' C31 1.23(4) .
C35 Cl1 1.779(8) 2_658
C35 Cl1 1.779(8) .
