#------------------------------------------------------------------------------
#$Date: 2019-12-26 20:06:52 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246037 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/16/2311623.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2311623
loop_
_publ_author_name
'Faham, S.'
'Day, M. W.'
'Connick, W. B.'
'Crane, B. R.'
'Di Bilio, A. J.'
'Schaefer, W. P.'
'Rees, D. C.'
'Gray, H. B.'
_publ_section_title
;
 Structures of ruthenium-modified Pseudomonas aeruginosa azurin and
 [Ru(2,2'-bipyridine)2(imidazole)2]SO4 x 10H2O.
;
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section D, Biological crystallography'
_journal_page_first              379
_journal_page_last               385
_journal_paper_doi               10.1107/s0907444998010464
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C26 H44 N8 O14 Ru S'
_chemical_formula_weight         825.81
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   calculated
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           CRYM
_cell_angle_alpha                90
_cell_angle_beta                 108.65(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.230(2)
_cell_length_b                   18.197(4)
_cell_length_c                   16.126(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     3678.4(14)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CRYM (Duchamp, 1964)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CRYM (Duchamp, 1964)'
_computing_structure_refinement  'CRYM (Duchamp, 1964)'
_diffrn_ambient_temperature      297
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       'Ω scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'Normal focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3430
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        13.8
_diffrn_standards_interval_time  '150 minutes'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_type   'Not applied'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.24
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_all   3.53
_refine_ls_goodness_of_fit_obs   3.53
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_obs          0.0907
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/σ²(Fo²)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.17
_refine_ls_wR_factor_obs         0.17
_reflns_number_observed          7815
_reflns_number_total             7815
_reflns_observed_criterion       All
_cod_data_source_file            am0068sup1.cif
_cod_data_source_block           adb1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

data item '_refine_ls_weighting_scheme' value 'calc w=1/\s^2^(Fo^2^)'
was changed to 'calc'. A new data item '_refine_ls_weighting_details'
was created with the value set to 'w=1/\s^2^(Fo^2^)'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3678.4(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H44 N8 O14 Ru1 S1'
_cod_database_code               2311623
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
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
Ru Ru 0.16626(9) 0.22528(6) 0.16175(6) 0.0429(3) Uani 1 d
N1 N 0.2801(8) 0.3057(5) 0.1919(7) 0.044(3) Uani 1 d
C1 C 0.3210(12) 0.3373(9) 0.1357(9) 0.068(4) Uani 1 d
C2 C 0.3927(13) 0.3958(9) 0.1592(11) 0.073(5) Uani 1 d
C3 C 0.4211(13) 0.4215(8) 0.2429(12) 0.080(5) Uani 1 d
C4 C 0.3794(13) 0.3896(9) 0.3008(9) 0.074(5) Uani 1 d
C5 C 0.3074(11) 0.3320(7) 0.2760(9) 0.046(4) Uani 1 d
C6 C 0.2587(11) 0.2955(7) 0.3308(8) 0.044(4) Uani 1 d
C7 C 0.2840(12) 0.3094(8) 0.4176(10) 0.075(5) Uani 1 d
C8 C 0.2358(14) 0.2695(11) 0.4680(9) 0.090(6) Uani 1 d
C9 C 0.1646(12) 0.2164(9) 0.4305(9) 0.071(5) Uani 1 d
C10 C 0.1402(10) 0.2045(7) 0.3415(8) 0.052(4) Uani 1 d
N2 N 0.1871(8) 0.2428(6) 0.2923(6) 0.040(3) Uani 1 d
N3 N 0.0540(8) 0.3046(5) 0.1121(7) 0.046(3) Uani 1 d
C11 C 0.0071(13) 0.3467(8) 0.1573(9) 0.063(4) Uani 1 d
C12 C -0.0689(13) 0.4005(10) 0.1189(13) 0.078(6) Uani 1 d
C13 C -0.0949(15) 0.4129(10) 0.0336(16) 0.105(7) Uani 1 d
C14 C -0.0460(15) 0.3710(11) -0.0154(10) 0.097(7) Uani 1 d
C15 C 0.0278(12) 0.3162(8) 0.0239(11) 0.060(5) Uani 1 d
C16 C 0.0792(11) 0.2676(9) -0.0214(9) 0.053(4) Uani 1 d
C17 C 0.0595(13) 0.2688(10) -0.1118(10) 0.083(6) Uani 1 d
C18 C 0.1082(16) 0.2228(12) -0.1509(10) 0.095(7) Uani 1 d
C19 C 0.1785(14) 0.1717(10) -0.0988(11) 0.084(6) Uani 1 d
C20 C 0.1976(11) 0.1711(8) -0.0066(9) 0.064(4) Uani 1 d
N4 N 0.1485(8) 0.2190(7) 0.0302(6) 0.045(3) Uani 1 d
N5 N 0.0447(9) 0.1464(6) 0.1370(6) 0.042(3) Uani 1 d
C21 C -0.0458(13) 0.1519(8) 0.1514(8) 0.051(4) Uani 1 d
N7 N -0.1096(9) 0.0925(8) 0.1217(7) 0.060(4) Uani 1 d
C22 C -0.0558(14) 0.0472(8) 0.0848(9) 0.064(5) Uani 1 d
C23 C 0.0383(12) 0.0791(8) 0.0941(8) 0.055(4) Uani 1 d
N6 N 0.2815(9) 0.1429(6) 0.2049(6) 0.047(4) Uani 1 d
C24 C 0.3771(15) 0.1394(9) 0.1958(9) 0.060(5) Uani 1 d
N8 N 0.4290(10) 0.0790(9) 0.2319(9) 0.074(4) Uani 1 d
C25 C 0.3653(17) 0.0412(8) 0.2662(10) 0.078(6) Uani 1 d
C26 C 0.2732(12) 0.0805(9) 0.2503(9) 0.061(5) Uani 1 d
S1 S 0.6914(5) 0.0109(4) 0.2035(4) 0.135(2) Uani 1 d
O1 O 0.6903(11) 0.0613(10) 0.1371(9) 0.226(8) Uani 1 d
O2 O 0.6387(10) 0.0474(9) 0.2540(9) 0.164(6) Uani 1 d
O3 O 0.8027(11) -0.0164(8) 0.2553(10) 0.159(6) Uani 1 d
O4 O 0.6212(19) -0.0501(17) 0.1580(17) 0.357(15) Uani 1 d
W1 O 0.9745(9) 0.0693(6) 0.3516(8) 0.116(4) Uani 1 d
W2 O 0.7327(10) 0.0829(7) 0.4297(7) 0.126(4) Uani 1 d
W3 O 0.8790(11) 0.1842(8) 0.4134(8) 0.151(5) Uiso 1 d
W4 O 0.1306(13) 0.0319(8) 0.5050(10) 0.184(6) Uiso 1 d
W5 O 0.1659(14) 0.1409(9) 0.6443(10) 0.190(6) Uiso 1 d
W6 O 0.9990(15) 0.2545(10) 0.5768(11) 0.220(8) Uiso 1 d
W7 O 0.3538(14) 0.2244(10) 0.7707(11) 0.210(7) Uiso 1 d
W8 O 0.6901(15) -0.0060(11) 0.9658(11) 0.227(8) Uiso 1 d
W9 O 0.5001(24) 0.1086(14) 0.0306(17) 0.339(13) Uiso 1 d
W10 O 0.5488(19) 0.1017(12) 0.8662(14) 0.272(10) Uiso 1 d
H1 H 0.301 0.319 0.077 0.077 Uiso 1 calc
H2 H 0.421 0.417 0.118 0.082 Uiso 1 calc
H3 H 0.470 0.461 0.261 0.092 Uiso 1 calc
H4 H 0.400 0.407 0.359 0.084 Uiso 1 calc
H7 H 0.335 0.347 0.444 0.085 Uiso 1 calc
H8 H 0.252 0.279 0.529 0.104 Uiso 1 calc
H9 H 0.132 0.188 0.464 0.081 Uiso 1 calc
H10 H 0.089 0.168 0.314 0.058 Uiso 1 calc
H11 H 0.026 0.340 0.219 0.071 Uiso 1 calc
H12 H -0.102 0.428 0.154 0.089 Uiso 1 calc
H13 H -0.146 0.450 0.007 0.119 Uiso 1 calc
H14 H -0.063 0.380 -0.077 0.110 Uiso 1 calc
H17 H 0.010 0.303 -0.147 0.094 Uiso 1 calc
H18 H 0.097 0.225 -0.212 0.109 Uiso 1 calc
H19 H 0.214 0.137 -0.124 0.095 Uiso 1 calc
H20 H 0.247 0.137 0.029 0.072 Uiso 1 calc
H21 H -0.066 0.193 0.180 0.058 Uiso 1 calc
HN7 H -0.179 0.085 0.126 0.070 Uiso 1 calc
H22 H -0.080 0.002 0.057 0.073 Uiso 1 calc
H23 H 0.093 0.059 0.075 0.062 Uiso 1 calc
H24 H 0.405 0.176 0.167 0.068 Uiso 1 calc
HN8 H 0.499 0.065 0.233 0.085 Uiso 1 calc
H25 H 0.382 -0.005 0.296 0.090 Uiso 1 calc
H26 H 0.213 0.067 0.268 0.070 Uiso 1 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables Vol C Table 4.2.6.8 and Vol IV Table 2.2B'
H H 'International Tables Vol C Table 4.2.6.8 and Vol IV Table 2.2B'
N N 'International Tables Vol C Table 4.2.6.8 and Vol IV Table 2.2B'
O O 'International Tables Vol C Table 4.2.6.8 and Vol IV Table 2.2B'
Ru Ru 'International Tables Vol C Table 4.2.6.8 and Vol IV Table 2.2B'
S S 'International Tables Vol C Table 4.2.6.8 and Vol IV Table 2.2B'
