Structures of ruthenium-modified Pseudomonas aeruginosa azurin and [Ru(2,2'-bipyridine)2(imidazole)2]SO4 x 10H2O.
Faham, S.; Day, M. W.; Connick, W. B.; Crane, B. R.; Di Bilio, A. J.; Schaefer, W. P.; Rees, D. C.; Gray, H. B.; Acta crystallographica. Section D, Biological crystallography 55 (1999) 379–385; doi:10.1107/s0907444998010464

data_2311623
_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       '\W 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/\s^2^(Fo^2^)
_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