Crystal structure of 1,1'-(1,4-butanediyl)bis(imidazolium) 1,4-butylene- diphosphonate — 1,4-butylenediphosphonic acid — water (1:1:2), [C10H16N4][C4H10O6P2] · C4H12O6P2 · 2H2O
Wei-Qiu Kan; Jian-Fang Ma; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 73–; doi:

data_8103099
_publ_section_title
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 Crystal structure of 1,1'-(1,4-butanediyl)bis(imidazolium) 1,4-butylene-
 diphosphonate --- 1,4-butylenediphosphonic acid --- water (1:1:2),
 [C10H16N4][C4H10O6P2] &#x00B7; C4H12O6P2 &#x00B7; 2H2O
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_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              73
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C18 H42 N4 O14 P4'
_chemical_formula_sum            'C18 H42 N4 O14 P4'
_chemical_formula_weight         662.44
_chemical_melting_point          ?
_chemical_name_systematic
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1,1'-(1,4-butanediyl)bis(imidazole) 1,4-Butylenediphosphonate
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_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
_audit_update_record
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2010-11-18 # Formatted by publCIF
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_cell_angle_alpha                69.768(5)
_cell_angle_beta                 75.004(5)
_cell_angle_gamma                88.638(5)
_cell_formula_units_Z            1
_cell_length_a                   8.420(5)
_cell_length_b                   9.005(5)
_cell_length_c                   10.608(5)
_cell_measurement_reflns_used    3151
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1575
_cell_measurement_theta_min      3.3222
_cell_volume                     727.1(7)
_computing_cell_refinement       'CrysAlis '
_computing_data_collection       'CrysAlis [4]'
_computing_data_reduction        'CrysAlis '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5219
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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Oxford Diffraction: CrysAlis [4].
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.158(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2975
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0712P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                2361
_reflns_number_total             2975
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1267-3296.cff
_cod_data_source_block           a
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      p-1
_cod_database_code               8103099