Selection Rules for Helicate Ligand Component Self-Assembly: Steric, pH, Charge, and Solvent Effects
Jonathan R. Nitschke; David Schultz; Gérald Bernardinelli; David Gérard; Journal of the American Chemical Society 126 (2004) 16538–16543; doi:10.1021/ja046001z

data_4113283
_publ_contact_author
;
     Dr Gerald Bernardinelli
     Laboratoire de Cristallographie
     Universite de Geneve
     24, quai E. Ansermet
     CH - 1211 Geneve 4
     Switzerland
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_publ_contact_author_email       gerald.bernardinelli@cryst.unige.ch
_publ_contact_author_fax         '+41 22 379 61 08'
_publ_contact_author_phone       '+41 22 379 62 02'
_publ_section_title
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 Selection Rules for Helicate Ligand Component Self-Assembly: Steric, pH,
 Charge, and Solvent Effects
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16538
_journal_page_last               16543
_journal_paper_doi               10.1021/ja046001z
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety
;
(C26 H12 Cu N4 O6 S2)2 ; (Cl O4)2 ; Ba2 ; (H2 O)13) 
;
_chemical_formula_sum            'C52 H58 Ba2 Cl2 Cu2 N8 O33 S4'
_chemical_formula_weight         1924.1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2004-04-26
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2004-04-26
_cell_angle_alpha                90.00000
_cell_angle_beta                 99.762(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   18.6339(16)
_cell_length_b                   25.6027(14)
_cell_length_c                   14.4414(11)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      4.2
_cell_volume                     6789.9(9)
_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_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .06
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            48564
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.062
_exptl_absorpt_correction_T_max  .8933
_exptl_absorpt_correction_T_min  .5868
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3832
_exptl_crystal_size_max          .41
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .055
_refine_diff_density_max         2.18
_refine_diff_density_min         -2.469
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12(1)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     928
_refine_ls_number_reflns         8336
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0002(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .038
_reflns_number_gt                8088
_reflns_number_total             13136
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            ja046001zsi20040705_024046.cif
_cod_data_source_block           ULTZ
_cod_depositor_comments
;
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4113283