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_7110843
_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 H43 Cl3 Fe2 N10 O16'
_chemical_formula_weight         1101.86
_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 10 1999'
_audit_creation_method           manual
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 94.65(2)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   12.178(3)
_cell_length_b                   10.329(5)
_cell_length_c                   39.179(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     4912(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  SHELXL-97
_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  0.0791
_diffrn_reflns_av_sigmaI/netI    0.1971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
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_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.829
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.369
_refine_ls_extinction_coef       0.0005(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.971
_refine_ls_goodness_of_fit_obs   1.208
_refine_ls_hydrogen_treatment    calculated
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     607
_refine_ls_number_reflns         5489
_refine_ls_number_restraints     327
_refine_ls_R_factor_all          0.2428
_refine_ls_R_factor_obs          0.0697
_refine_ls_shift/esd_max         0.0120
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)+(0.1460P)^2^+0.0000P]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2835
_refine_ls_wR_factor_obs         0.1901
_reflns_number_observed          1881
_reflns_number_total             5489
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            b000286ksup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'__cell_length_a' tag replaced with
'_cell_length_a'.

'__diffrn_ambient_temperature' tag replaced with
'_diffrn_ambient_temperature'.

'__diffrn_reflns_limit_h_min' tag
replaced with '_diffrn_reflns_limit_h_min'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1460P)^2^+0.0000P]' 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^)+(0.1460P)^2^+0.0000P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7110843