A benzo-21-crown-7/secondary ammonium salt [c2]daisy chain.
Zheng, Bo; Zhang, Mingming; Dong, Shengyi; Liu, Jiyong; Huang, Feihe; Organic letters 14 (2012) 306–309; doi:10.1021/ol203062w

data_1503531
_publ_section_title
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 A benzo-21-crown-7/secondary ammonium salt [c2]daisy chain.
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_journal_issue                   1
_journal_name_full               'Organic letters'
_journal_page_first              306
_journal_page_last               309
_journal_paper_doi               10.1021/ol203062w
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C30 H44 N O9, F6 P'
_chemical_formula_sum            'C30 H44 F6 N O9 P'
_chemical_formula_weight         707.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.124(5)
_cell_angle_beta                 87.531(4)
_cell_angle_gamma                86.362(5)
_cell_formula_units_Z            2
_cell_length_a                   7.9713(4)
_cell_length_b                   11.8560(8)
_cell_length_c                   19.9106(13)
_cell_measurement_reflns_used    3476
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      67.2740
_cell_measurement_theta_min      3.7329
_cell_volume                     1876.0(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12199
_diffrn_reflns_theta_full        67.39
_diffrn_reflns_theta_max         67.39
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         6585
_refine_ls_number_restraints     2905
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0128P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                4558
_reflns_number_total             6585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol203062w_si_002.cif
_cod_data_source_block           daisy_chain
_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
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_cod_database_code               1503531