A structural hierarchy in the hydrogen-bonded adduct ethane-1,2-diphosphonic acid‒4,4'-bipyridyl‒water (1/1/2): an <i>N</i>-component <i>N</i>-dimensional structure (<i>N</i> = 3) with substructures having <i>N</i> = 1 and 2
Glidewell, Christopher; Ferguson, George; Lough, Alan J.; Acta Crystallographica Section C 56 (2000) 855–858; doi:10.1107/S0108270100004650

data_2011179
_publ_section_title
;
 A structural hierarchy in the hydrogen-bonded adduct
 ethane-1,2-diphosphonic acid--4,4'-bipyridyl--water (1/1/2): an
 <i>N</i>-component <i>N</i>-dimensional structure (<i>N</i> = 3) with
 substructures having <i>N</i> = 1 and 2
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              855
_journal_page_last               858
_journal_paper_doi               10.1107/S0108270100004650
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C10 H10 N2 2+ , C2 H6 O6 P2 2- , 2H2 O'
_chemical_formula_sum            'C12 H20 N2 O8 P2'
_chemical_formula_weight         382.24
_chemical_name_systematic
;
Ethane-1,2-diphosphonic acid--4,4'-bipyridyl--water (1/1/2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.022(3)
_cell_angle_beta                 80.294(3)
_cell_angle_gamma                78.500(3)
_cell_formula_units_Z            1
_cell_length_a                   4.8297(2)
_cell_length_b                   7.9967(5)
_cell_length_c                   11.0644(6)
_cell_measurement_reflns_used    7018
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.2
_cell_volume                     412.69(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'NRCVAX-96, ORTEP (Johnson, 1976) and PLATON (Spek, 1999)'
_computing_publication_material
'NRCVAX-96, SHELXL97  and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement
'NRCVAX-96 (Gabe et al., 1989)  and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .981
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .0713
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7018
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .308
_exptl_absorpt_correction_T_max  .9758
_exptl_absorpt_correction_T_min  .9188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             200
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .08
_refine_diff_density_max         .357
_refine_diff_density_min         -.559
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2364
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          .0640
_refine_ls_R_factor_gt           .0457
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.3686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1249
_reflns_number_gt                1893
_reflns_number_total             2364
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1384.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2011179
_cod_database_fobs_code          2011179