#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:19:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179322 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/19/4321960.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_4321960
loop_
_publ_author_name
'David M. L. Goodgame'
'David A. Grachvogel'
'Izhar Hussain'
'Andrew J. P. White'
'David J. Williams'
_publ_section_title
;
 Formation of Polymeric Network Arrays by Complexes of Manganese(II) or
 Cobalt(II) with Alkane Chain Linked Bis(amide) Ligands of Biological
 Relevance
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2057
_journal_page_last               2063
_journal_paper_doi               10.1021/ic9812609
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C17 H36 Cl2 Co N3 O4'
_chemical_formula_weight         476.32
_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                 103.446(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.846(3)
_cell_length_b                   11.3010(13)
_cell_length_c                   20.3262(11)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      5.31
_cell_volume                     5327.4(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4823
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        19.93
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.4987
_exptl_absorpt_correction_T_min  0.4745
_exptl_absorpt_correction_type   ellipsoidal
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       'blocky needles'
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.633
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.233
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.00024(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4148
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      1.167
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_obs          0.0800
_refine_ls_shift/esd_max         0.123
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1374P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2659
_refine_ls_wR_factor_obs         0.2149
_reflns_number_observed          2767
_reflns_number_total             4703
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9812609_1.cif
_cod_data_source_block           DMLG9712
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1374P)^2^+0.0000P] 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^)+(0.1374P)^2^+0.0000P] 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        5327.4(9)
_cod_database_code               4321960
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
Co1 Co -0.5000 1.30672(8) -0.2500 0.0531(2) Uani 1 d S .
Cl1 Cl -0.46197(7) 1.19444(15) -0.15825(9) 0.0956(5) Uani 1 d . .
Cl2 Cl -0.57082(5) 1.42289(12) -0.22514(6) 0.0651(3) Uani 1 d . .
Co2 Co -0.2500 0.7500 0.0000 0.0441(2) Uani 1 d S .
C1 C -0.3102(2) 0.5900(5) 0.1205(3) 0.0674(14) Uani 1 d . .
H1A H -0.3340(2) 0.5561(5) 0.1478(3) 0.101 Uiso 1 calc R .
H1B H -0.2712(2) 0.5963(5) 0.1468(3) 0.101 Uiso 1 calc R .
H1C H -0.3111(2) 0.5404(5) 0.0819(3) 0.101 Uiso 1 calc R .
O2 O -0.30955(12) 0.7747(3) 0.06095(14) 0.0533(8) Uani 1 d . .
C2 C -0.3326(2) 0.7117(4) 0.0970(2) 0.0547(12) Uani 1 d . .
N3 N -0.3770(2) 0.7513(4) 0.1200(2) 0.0657(11) Uani 1 d . .
H3A H -0.3922(2) 0.7050(4) 0.1446(2) 0.079 Uiso 1 calc R .
C4 C -0.4008(2) 0.8691(5) 0.1057(3) 0.0697(14) Uani 1 d . .
H4A H -0.3701(2) 0.9235(5) 0.1022(3) 0.084 Uiso 1 calc R .
H4B H -0.4170(2) 0.8951(5) 0.1428(3) 0.084 Uiso 1 calc R .
C5 C -0.4473(2) 0.8731(5) 0.0406(3) 0.075(2) Uani 1 d . .
H5A H -0.4768(2) 0.8150(5) 0.0424(3) 0.090 Uiso 1 calc R .
H5B H -0.4307(2) 0.8538(5) 0.0026(3) 0.090 Uiso 1 calc R .
C6 C -0.4742(2) 0.9966(5) 0.0306(3) 0.079(2) Uani 1 d . .
H6A H -0.4452(2) 1.0531(5) 0.0246(3) 0.095 Uiso 1 calc R .
H6B H -0.4868(2) 1.0188(5) 0.0710(3) 0.095 Uiso 1 calc R .
C7 C -0.3175(3) 1.0422(6) -0.0259(3) 0.097(2) Uani 1 d . .
H7A H -0.3457(3) 1.1042(6) -0.0362(3) 0.145 Uiso 1 calc R .
H7B H -0.2806(3) 1.0722(6) -0.0292(3) 0.145 Uiso 1 calc R .
H7C H -0.3152(3) 1.0141(6) 0.0193(3) 0.145 Uiso 1 calc R .
O8 O -0.30584(12) 0.8515(3) -0.0728(2) 0.0604(9) Uani 1 d . .
C8 C -0.3347(2) 0.9431(5) -0.0746(3) 0.0646(13) Uani 1 d DU .
N9 N -0.3838(2) 0.9556(6) -0.1207(3) 0.114(2) Uani 1 d DU .
H9A H -0.4070(2) 1.0123(6) -0.1174(3) 0.137 Uiso 1 calc R .
C10 C -0.3982(4) 0.8708(10) -0.1777(6) 0.193(4) Uani 1 d DU .
H10A H -0.3943(4) 0.9070(10) -0.2197(6) 0.231 Uiso 1 calc R .
H10B H -0.3738(4) 0.8011(10) -0.1691(6) 0.231 Uiso 1 calc R .
C11 C -0.4555(6) 0.8430(13) -0.1796(7) 0.248(5) Uani 1 d DU .
H11A H -0.4802(6) 0.9119(13) -0.1898(7) 0.297 Uiso 1 calc R .
H11B H -0.4597(6) 0.8081(13) -0.1374(7) 0.297 Uiso 1 calc R .
C12 C -0.46765(14) 0.7544(12) -0.2367(7) 0.267(6) Uani 1 d DU .
H12A H -0.45421(14) 0.6764(12) -0.2204(7) 0.321 Uiso 1 calc R .
H12B H -0.44852(14) 0.7774(12) -0.2719(7) 0.321 Uiso 1 calc R .
C13 C -0.2977(2) 0.6003(6) -0.1611(2) 0.073(2) Uani 1 d . .
H13A H -0.3203(2) 0.5617(6) -0.2005(2) 0.110 Uiso 1 calc R .
H13B H -0.2581(2) 0.5766(6) -0.1544(2) 0.110 Uiso 1 calc R .
H13C H -0.3006(2) 0.6845(6) -0.1672(2) 0.110 Uiso 1 calc R .
O14 O -0.29870(13) 0.6029(3) -0.0431(2) 0.0582(9) Uani 1 d . .
C14 C -0.3197(2) 0.5663(4) -0.1007(2) 0.0563(12) Uani 1 d . .
N15 N -0.3638(2) 0.4920(4) -0.1113(2) 0.0771(14) Uani 1 d . .
H15A H -0.3777(2) 0.4688(4) -0.1522(2) 0.092 Uiso 1 calc R .
C16 C -0.3902(3) 0.4472(6) -0.0594(3) 0.092(2) Uani 1 d . .
H16A H -0.3623(3) 0.4492(6) -0.0162(3) 0.111 Uiso 1 calc R .
H16B H -0.4015(3) 0.3655(6) -0.0693(3) 0.111 Uiso 1 calc R .
C17 C -0.4426(3) 0.5191(7) -0.0544(3) 0.095(2) Uani 1 d . .
H17A H -0.4700(3) 0.5184(7) -0.0979(3) 0.114 Uiso 1 calc R .
H17B H -0.4311(3) 0.6004(7) -0.0437(3) 0.114 Uiso 1 calc R .
C18 C -0.4720(3) 0.4717(7) -0.0005(4) 0.099(2) Uani 1 d . .
H18A H -0.4782(3) 0.3874(7) -0.0076(4) 0.119 Uiso 1 calc R .
H18B H -0.4460(3) 0.4823(7) 0.0435(4) 0.119 Uiso 1 calc R .
O31 O -0.3107(5) 1.1430(11) -0.2164(6) 0.164(4) Uiso 0.60 d PD 1
C32 C -0.2864(5) 1.2372(13) -0.1879(8) 0.134(5) Uiso 0.60 d PD 1
H32A H -0.3075(5) 1.2651(13) -0.1555(8) 0.161 Uiso 0.60 calc PR 1
H32B H -0.2885(5) 1.2983(13) -0.2220(8) 0.161 Uiso 0.60 calc PR 1
C33 C -0.2271(5) 1.2189(12) -0.1539(11) 0.162(8) Uani 0.60 d PD 1
H33A H -0.2110(5) 1.2918(12) -0.1337(11) 0.242 Uiso 0.60 calc PR 1
H33B H -0.2059(5) 1.1927(12) -0.1860(11) 0.242 Uiso 0.60 calc PR 1
H33C H -0.2248(5) 1.1600(12) -0.1194(11) 0.242 Uiso 0.60 calc PR 1
O34 O -0.1388(6) 1.2534(17) -0.1323(9) 0.150(6) Uiso 0.40 d PD 2
C35 C -0.1957(6) 1.2636(15) -0.1532(9) 0.108(6) Uiso 0.40 d PD 2
H35A H -0.2122(6) 1.2804(15) -0.1148(9) 0.130 Uiso 0.40 calc PR 2
H35B H -0.2118(6) 1.1894(15) -0.1731(9) 0.130 Uiso 0.40 calc PR 2
C36 C -0.2104(11) 1.3542(18) -0.2010(10) 0.141(8) Uiso 0.40 d PD 2
H36A H -0.2516(11) 1.3596(18) -0.2155(10) 0.212 Uiso 0.40 calc PR 2
H36B H -0.1944(11) 1.3372(18) -0.2392(10) 0.212 Uiso 0.40 calc PR 2
H36C H -0.1951(11) 1.4279(18) -0.1810(10) 0.212 Uiso 0.40 calc PR 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'
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'
Co Co 0.3494 0.9721 '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
_geom_angle_publ_flag
Cl1 Co1 Cl1 111.81(10) . 2_454 ?
Cl1 Co1 Cl2 109.20(5) . 2_454 ?
Cl1 Co1 Cl2 108.35(5) 2_454 2_454 ?
Cl1 Co1 Cl2 108.35(5) . . ?
Cl1 Co1 Cl2 109.20(5) 2_454 . ?
Cl2 Co1 Cl2 109.91(7) 2_454 . ?
O8 Co2 O8 180.0 7_465 . ?
O8 Co2 O14 86.52(12) 7_465 7_465 ?
O8 Co2 O14 93.48(12) . 7_465 ?
O8 Co2 O14 93.48(12) 7_465 . ?
O8 Co2 O14 86.52(12) . . ?
O14 Co2 O14 180.0 7_465 . ?
O8 Co2 O2 93.55(12) 7_465 . ?
O8 Co2 O2 86.45(12) . . ?
O14 Co2 O2 91.86(12) 7_465 . ?
O14 Co2 O2 88.14(12) . . ?
O8 Co2 O2 86.45(12) 7_465 7_465 ?
O8 Co2 O2 93.55(12) . 7_465 ?
O14 Co2 O2 88.14(12) 7_465 7_465 ?
O14 Co2 O2 91.86(12) . 7_465 ?
O2 Co2 O2 180.0 . 7_465 ?
C2 O2 Co2 136.3(3) . . ?
O2 C2 N3 120.8(4) . . ?
O2 C2 C1 122.6(4) . . ?
N3 C2 C1 116.5(4) . . ?
C2 N3 C4 123.0(4) . . ?
N3 C4 C5 112.1(4) . . ?
C4 C5 C6 110.0(5) . . ?
C5 C6 C6 112.7(6) . 5_475 ?
C8 O8 Co2 137.6(3) . . ?
O8 C8 N9 120.2(5) . . ?
O8 C8 C7 123.0(4) . . ?
N9 C8 C7 116.8(5) . . ?
C8 N9 C10 119.2(6) . . ?
C11 C10 N9 102.3(10) . . ?
C10 C11 C12 100.5(11) . . ?
C11 C12 C12 105.9(10) . 2_454 ?
C14 O14 Co2 136.5(3) . . ?
O14 C14 N15 120.0(5) . . ?
O14 C14 C13 123.5(4) . . ?
N15 C14 C13 116.6(4) . . ?
C14 N15 C16 124.7(4) . . ?
N15 C16 C17 111.7(5) . . ?
C16 C17 C18 112.6(6) . . ?
C18 C18 C17 115.0(8) 5_465 . ?
O31 C32 C33 112.8(13) . . ?
O34 C35 C36 110.9(18) . . ?
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
Co1 Cl1 2.264(2) . ?
Co1 Cl1 2.264(2) 2_454 ?
Co1 Cl2 2.2864(13) 2_454 ?
Co1 Cl2 2.2864(13) . ?
Co2 O8 2.089(3) 7_465 ?
Co2 O8 2.089(3) . ?
Co2 O14 2.099(3) 7_465 ?
Co2 O14 2.099(3) . ?
Co2 O2 2.109(3) . ?
Co2 O2 2.109(3) 7_465 ?
C1 C2 1.511(7) . ?
O2 C2 1.238(6) . ?
C2 N3 1.331(6) . ?
N3 C4 1.450(7) . ?
C4 C5 1.516(7) . ?
C5 C6 1.530(8) . ?
C6 C6 1.534(11) 5_475 ?
C7 C8 1.489(8) . ?
O8 C8 1.238(6) . ?
C8 N9 1.325(6) . ?
N9 C10 1.483(12) . ?
C10 C11 1.39(2) . ?
C11 C12 1.51(2) . ?
C12 C12 1.512(6) 2_454 ?
C13 C14 1.491(7) . ?
O14 C14 1.233(5) . ?
C14 N15 1.323(6) . ?
N15 C16 1.441(8) . ?
C16 C17 1.514(10) . ?
C17 C18 1.527(10) . ?
C18 C18 1.485(14) 5_465 ?
O31 C32 1.28(2) . ?
C32 C33 1.44(2) . ?
O34 C35 1.33(2) . ?
C35 C36 1.40(2) . ?
