Controlling the Orientation of Sequential Ligands in the Self-Assembly of Binuclear Coordination Compounds
Markus Albrecht; Roland Fröhlich; Journal of the American Chemical Society 119 (1997) 1656–1661; doi:10.1021/ja963265f

data_4116934
_publ_contact_author
;
        Markus Albrecht
        Institut f\"uer Organische Chemie 
        der Universit\"at 
        Richard-Willst\"atter-Allee
        D-76131 Karlsruhe
        Bundesrepublik Deutschland
;
_publ_contact_author_email       albrecht@och.hades.chemie.uni-karlsruhe.de
_publ_contact_author_fax         '49 721 698-529'
_publ_contact_author_phone       '49 721 608-3220'
_publ_section_title
;
 Controlling the Orientation of Sequential Ligands in the Self-Assembly of
 Binuclear Coordination Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1656
_journal_page_last               1661
_journal_paper_doi               10.1021/ja963265f
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C61 H82 Ga K2 N9 O16 Ti'
_chemical_formula_weight         1393.18
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.22(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.868(3)
_cell_length_b                   19.902(2)
_cell_length_c                   27.063(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.26
_cell_measurement_theta_min      10.99
_cell_volume                     6773.8(18)
_computing_cell_refinement       'Enraf Nonius Express'
_computing_data_collection       'Enraf Nonius Express'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Enraf Nonius MACH3'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9642
_diffrn_reflns_theta_max         22.78
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   'empirical via \y scan data'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.124
_refine_ls_hydrogen_treatment    riding
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_refine_ls_number_parameters     765
_refine_ls_number_reflns         9005
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.127
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_obs          0.0714
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1184P)^2^+19.5061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2289
_refine_ls_wR_factor_obs         0.1870
_reflns_number_observed          5723
_reflns_number_total             9163
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja963265f.cif
_cod_data_source_block           fro_448
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1184P)^2^+19.5061P] where P=(Fo^2^+2Fc^2^)/3'
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^)+(0.1184P)^2^+19.5061P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      ' P 1 21/c 1'
_cod_database_code               4116934