A dinuclear iron(iii) complex with a bridging urea anion: implications for the urease mechanism
Kryatov, Sergey V.; Rybak-Akimova, Elena V.; Nazarenko, Alexander Y.; Robinson, Paul D.; Chemical Communications  (2000) 921–; doi:10.1039/b000286k

data_7110844
_publ_section_title
;
 A dinuclear iron(iii) complex with a bridging urea anion: implications
 for the urease mechanism
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              921
_journal_paper_doi               10.1039/b000286k
_journal_year                    2000
_chemical_formula_sum            'C37.75 H42.5 Cl3 Fe2 N11.5 O15'
_chemical_formula_weight         1115.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Dec 14  1999'
_audit_creation_method           'manual from SHELXL-97 '
_cell_angle_alpha                90.00
_cell_angle_beta                 97.137(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1610(15)
_cell_length_b                   10.4451(17)
_cell_length_c                   38.758(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      22
_cell_volume                     4885.0(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            6743
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2286
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_hydrogen_treatment    calculated
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     635
_refine_ls_number_reflns         6383
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_obs          0.0673
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+25.0937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2103
_refine_ls_wR_factor_obs         0.1733
_reflns_number_observed          3534
_reflns_number_total             6383
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b000286ksup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+25.0937P] 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^)+(0.0732P)^2^+25.0937P] 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        4885.1(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C37.75 H42.50 Cl3 Fe2 N11.50 O15'
_cod_database_code               7110844