Self-assembly of novel macrocyclic aminomethylphosphines with hydrophobic intramolecular cavities.
Balueva, Anna S.; Kuznetsov, Roman M.; Ignat'eva, Svetlana N.; Karasik, Andrey A.; Gubaidullin, Aidar T.; Litvinov, Igor A.; Sinyashin, Oleg G.; Lönnecke, Peter; Hey-Hawkins, Evamarie; Dalton transactions (Cambridge, England : 2003)  (2004) 442–447; doi:10.1039/b311592e

data_7013666
_publ_section_title
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 Self-assembly of novel macrocyclic aminomethylphosphines with
 hydrophobic intramolecular cavities.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              442
_journal_page_last               447
_journal_paper_doi               10.1039/b311592e
_journal_year                    2004
_chemical_formula_sum            'C77 H97 N7 O3 P4 S2'
_chemical_formula_weight         1356.62
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   29.456(3)
_cell_length_b                   29.456(3)
_cell_length_c                   22.728(5)
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.20
_cell_volume                     17078(4)
_computing_cell_refinement       'SAINT (AXS-Bruker)'
_computing_data_collection       'SMART (AXS-Bruker)'
_computing_data_reduction        'SAINT (AXS-Bruker)'
_computing_molecular_graphics    'XP (AXS-Bruker)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD-Diffractometer (AXS Bruker)'
_diffrn_measurement_method       '\w 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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33048
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6516
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7756
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1123P)^2^+14.0172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                5287
_reflns_number_total             7756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b311592e.txt
_cod_data_source_block           c771_fin
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7013666