Molecular Networks Created by Charge-Assisted Hydrogen Bonding in Phosphonate, Phosphate, and Sulfonate Salts of Bis(amidines)
Lie, Sharon; Maris, Thierry; Wuest, James D.; Crystal Growth & Design 14 (2014) 3658–; doi:10.1021/cg500726v

data_4511256
_publ_section_title
;
 Molecular Networks Created by Charge-Assisted Hydrogen Bonding in
 Phosphonate, Phosphate, and Sulfonate Salts of Bis(amidines)
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3658
_journal_paper_doi               10.1021/cg500726v
_journal_volume                  14
_journal_year                    2014
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C6 H7 O9 P3, C6 H12 N4, C2 H6 O S'
_chemical_formula_sum            'C14 H25 N4 O10 P3 S'
_chemical_formula_weight         534.35
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 94.235(14)
_cell_angle_gamma                94.317(13)
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_cell_length_b                   11.899(3)
_cell_length_c                   12.077(3)
_cell_measurement_reflns_used    2473
_cell_measurement_temperature    150
_cell_measurement_theta_max      66.13
_cell_measurement_theta_min      3.69
_cell_volume                     1067.7(5)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
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_diffrn_measured_fraction_theta_full 0.855
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Helios optics'
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18830
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_diffrn_reflns_theta_max         69.72
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    4.049
_exptl_absorpt_correction_T_max  0.7843
_exptl_absorpt_correction_T_min  0.4601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
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_exptl_crystal_size_min          0.06
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         3458
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_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.1244
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3369
_refine_ls_wR_factor_ref         0.3599
_reflns_number_gt                2253
_reflns_number_total             3458
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg500726v_si_005.cif
_cod_data_source_block           jw1643
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 4511252--4511257.cif.
;
_cod_original_cell_volume        1067.8(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511256