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_4113284
_publ_contact_author
;
     Dr Gerald Bernardinelli
     Laboratoire de Cristallographie
     Universite de Geneve
     24, quai E. Ansermet
     CH - 1211 Geneve 4
     Switzerland
;
_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
;
 Selection Rules for Helicate Ligand Component Self-Assembly: Steric, pH,
 Charge, and Solvent Effects
;
_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
;
(C18 H18 Cu N4 O2)2 ; (B F4)2 ; (H2 O)4) 
;
_chemical_formula_sum            'C36 H44 B2 Cu2 F8 N8 O8'
_chemical_formula_weight         1017.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2004-06-17
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2004-06-24
_cell_angle_alpha                90.00000
_cell_angle_beta                 92.200(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   12.5079(7)
_cell_length_b                   18.8569(12)
_cell_length_c                   17.9012(9)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      4.3
_cell_volume                     4219.1(4)
_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 .95
_diffrn_measured_fraction_theta_max .95
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .083
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43005
_diffrn_reflns_theta_full        26.8
_diffrn_reflns_theta_max         26.8
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  .8819
_exptl_absorpt_correction_T_min  .8161
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .13
_refine_diff_density_max         .883
_refine_diff_density_min         -.769
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.22(1)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     593
_refine_ls_number_reflns         4351
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .0056
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.00015(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .032
_reflns_number_gt                3967
_reflns_number_total             8608
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            ja046001zsi20040705_024106.cif
_cod_data_source_block           SCHU
_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_cell_volume        4219.1(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4113284