Ethane-1,2-diphosphonic acid as a building block in supramolecular chemistry; a pillared-layer framework and framework-encapsulated cations
Wheatley, Paul S.; Lough, Alan J.; Ferguson, George; Burchell, Colin J.; Glidewell, Christopher; Acta Crystallographica Section B 57 (2001) 95–102; doi:10.1107/S0108768100014841

data_2103560
_publ_section_title
;
 Ethane-1,2-diphosphonic acid as a building block in supramolecular
 chemistry; a pillared-layer framework and framework-encapsulated
 cations
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              95
_journal_page_last               102
_journal_paper_doi               10.1107/S0108768100014841
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C4 H12 N2, C2 H6 O6 P2'
_chemical_formula_sum            'C6 H18 N2 O6 P2'
_chemical_formula_weight         276.16
_chemical_name_systematic
;
Piperazine-ethane-1,2-diphosphonic acid (1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.291(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3914(6)
_cell_length_b                   9.3343(7)
_cell_length_c                   9.3590(6)
_cell_measurement_reflns_used    3237
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.89
_cell_volume                     616.53(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'NRCVAX-96, ORTEP (Johnson, 1976), PLATON (Spek, 2000)'
_computing_publication_material
'NRCVAX-96, SHELXL-97  and WordPerfect macro PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'NRCVAX-96 and SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_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  .057
_diffrn_reflns_av_sigmaI/netI    .1008
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3237
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .368
_exptl_absorpt_correction_T_max  .9927
_exptl_absorpt_correction_T_min  .9300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .06
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_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^)+(0.0312P)^2^+0.6688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1231
_reflns_number_gt                947
_reflns_number_total             1401
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            na0111.cif
_cod_data_source_block           18
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 21/c'
_cod_database_code               2103560
_cod_database_fobs_code          2103560