New 1,4,7-triazacyclononane-based functional analogues of the Fe/Cu active site of cytochrome c oxidase: structure, spectroscopy and electrocatalytic reduction of oxygen
Collman, James P.; Schwenninger, Reinhold; Rapta, Miroslav; Bröring, Martin; Fu, Lei; Chemical Communications  (1999) 137–; doi:10.1039/a807598k

data_7110375
_publ_section_title
;
 New 1,4,7-triazacyclononane-based functional analogues of the Fe/Cu
 active site of cytochrome c oxidase: structure, spectroscopy and
 electrocatalytic reduction of oxygen
;
_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              137
_journal_paper_doi               10.1039/a807598k
_journal_year                    1999
_chemical_formula_sum            'C70 H63 Cl9 N12 O4 Zn'
_chemical_formula_weight         1520.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.096(1)
_cell_angle_beta                 91.287(1)
_cell_angle_gamma                111.723(1)
_cell_formula_units_Z            2
_cell_length_a                   13.3435(8)
_cell_length_b                   13.5214(8)
_cell_length_c                   20.850(1)
_cell_measurement_reflns_used    5994
_cell_measurement_temperature    127.15
_cell_measurement_theta_max      46.5
_cell_measurement_theta_min      3.31
_cell_volume                     3380.2(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      127.15
_diffrn_measurement_device       'Siemens SMART'
_diffrn_orient_matrix_UB_11      0.0768993
_diffrn_orient_matrix_UB_12      0.0291738
_diffrn_orient_matrix_UB_13      -0.0100580
_diffrn_orient_matrix_UB_21      -0.0111671
_diffrn_orient_matrix_UB_22      0.0632276
_diffrn_orient_matrix_UB_23      -0.0117120
_diffrn_orient_matrix_UB_31      0.0236834
_diffrn_orient_matrix_UB_32      0.0438416
_diffrn_orient_matrix_UB_33      0.0471224
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo Ka '
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05924
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15847
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1564.00
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_reflns_number_gt                5761
_reflns_number_total             9482
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            807598ksup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-146' was changed to '127.15'
- it was converted from degrees Celsius(C) to
Kelvins(K).

'_diffrn_ambient_temperature' value '-146' was changed
to '127.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3380.1(3)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C70 H63 Cl9 N12 O4 Zn '
_cod_database_code               7110375