Isomeric molecular rectangles resulting from self-assembly of dicopper complexes of macrocyclic ligands.
Company, Anna; Gómez, Laura; López Valbuena, Josep Maria; Mas-Ballesté, Ruben; Benet-Buchholz, Jordi; Llobet, Antoni; Costas, Miquel; Inorganic chemistry 45 (2006) 2501–2508; doi:10.1021/ic051759k

data_4340204
_publ_contact_author
;
    Dr. Benet-Buchholz, Jordi
    Institut Catal\`a d'Investigaci\'o Qu\'imica (ICIQ)    
    X-ray Diffraction Unit
    Avgda. Pa\=isos Catalans 16
    E-43007 Tarragona, Spain
;
_publ_section_title
;
 Isomeric molecular rectangles resulting from self-assembly of dicopper
 complexes of macrocyclic ligands.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2501
_journal_page_last               2508
_journal_paper_doi               10.1021/ic051759k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C85.67 H117.5 Cu4 F12 N14.84 O20 S4'
_chemical_formula_weight         2285.51
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.566(6)
_cell_angle_beta                 90.690(6)
_cell_angle_gamma                99.175(6)
_cell_formula_units_Z            2
_cell_length_a                   11.059(3)
_cell_length_b                   22.177(5)
_cell_length_c                   26.152(6)
_cell_measurement_reflns_used    8183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.05
_cell_measurement_theta_min      3.03
_cell_volume                     5737(2)
_computing_cell_refinement       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_collection       'Bruker-Nonius Apex v1.0-22 2002'
_computing_data_reduction        'SAINT+ Version 7.06A Bruker-Nonius, 2004'
_computing_molecular_graphics    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_publication_material  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.1303
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61339
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_diffrn_reflns_theta_max         33.48
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_diffrn_source                   'rotating anode X-ray tube'
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_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.888
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_exptl_absorpt_correction_type   empirical
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; 
 SADABS Version 2.1 2003 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2367
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.961
_refine_diff_density_min         -1.717
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_reflns         37393
_refine_ls_number_restraints     14
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_refine_ls_R_factor_all          0.1908
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1648P)^2^+29.5998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3301
_refine_ls_wR_factor_ref         0.3788
_reflns_number_gt                20008
_reflns_number_total             37393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051759ksi20051011_104311.cif
_cod_data_source_block           lgl2p5c_0m_3a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C85.67 H117.50 Cu4 F12 N14.84 O20 S4'
_cod_database_code               4340204