The influence of amine functionalities on anion binding in polyamide-containing macrocycles.
Kang, Sung Ok; Day, Victor W.; Bowman-James, Kristin; Organic letters 11 (2009) 3654–3657; doi:10.1021/ol9014249

data_1504081
_publ_section_title
;
 The influence of amine functionalities on anion binding in
 polyamide-containing macrocycles.
;
_journal_issue                   16
_journal_name_full               'Organic letters'
_journal_page_first              3654
_journal_page_last               3657
_journal_paper_doi               10.1021/ol9014249
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C35.32 H62.76 N8 O14.77 P'
_chemical_formula_weight         866.87
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4079(11)
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_cell_measurement_theta_min      2.19
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  1.000
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_exptl_crystal_density_method    'not measured'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1559P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.2250
_reflns_number_gt                8997
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_cod_data_source_file            ol9014249_si_002.cif
_cod_data_source_block           k74a_(Compnd_D)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        4423.5(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1504081