Diastereospecific synthesis of amino-acid substituted 2,2'-bipyridyl complexes
Telfer, Shane G.; Williams, Alan F.; Bernardinelli, Gérald; Chemical Communications  (2001) 1498–; doi:10.1039/b104520m

data_7114788
_publ_contact_author             'Prof A Williams'
_publ_section_title
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Diastereospecific synthesis of amino-acid substituted 2,2'-bipyridyl complexes
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_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1498
_journal_paper_doi               10.1039/b104520m
_journal_year                    2001
_chemical_formula_moiety         'Fe[(C22H31.667N4O4)3 Cl2] (ClO4)4 Cl.14H2O'
_chemical_formula_sum            'C66 H123 Cl7 Fe N12 O42'
_chemical_formula_weight         2061.0
_chemical_name_systematic
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\D{tris[5,5'-di(N-S-valinatomethyl)2,2'-bipyridyl]dichloro iron(II)}
chloride tetra-perchlorate hydrate
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_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2000-10-04
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2000-12-06
_cell_angle_alpha                85.007(9)
_cell_angle_beta                 79.818(9)
_cell_angle_gamma                76.218(9)
_cell_formula_units_Z            1
_cell_length_a                   12.2214(9)
_cell_length_b                   13.0213(10)
_cell_length_c                   15.5397(13)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200
_cell_measurement_theta_max      52.0
_cell_measurement_theta_min      9.4
_cell_volume                     2361.3(3)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    Multan_87
_diffrn_detector_area_resol_mean 6
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            .32169+05
_diffrn_reflns_theta_max         26.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.45
_exptl_absorpt_correction_T_max  .9539
_exptl_absorpt_correction_T_min  .9289
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .17
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .11
_refine_diff_density_max         .517
_refine_diff_density_min         -.671
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   -.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.636
_refine_ls_hydrogen_treatment
;
Calculated excepted for H of OH groups which are refined with restraints 
on bond lengths and bond angles and blocked on the last cycles
;
_refine_ls_number_parameters     1151
_refine_ls_number_reflns         .11445+05
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .29-03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0003(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .04
_reflns_number_gt                .11445+05
_reflns_number_total             .17362+05
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_data_source_file            b104520m.txt
_cod_data_source_block           HANE
_cod_depositor_comments
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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 
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_cod_original_cell_volume        2361.3(4)
_cod_original_formula_sum        'C66 H123 O42 N12 Cl7 Fe'
_cod_database_code               7114788