A new non-metal borophosphate with a supramolecular network
Min Li; Hui Xu; Zhen-Ling Wang; Heng-Zhen Shi; Acta Crystallographica Section E 63 (2007) o1696–o1698; doi:10.1107/S160053680701029X

data_2212805
_publ_section_title
;
 A new non-metal borophosphate with a supramolecular network
;
_journal_coeditor_code           CF2088
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1696
_journal_page_last               o1698
_journal_paper_doi               10.1107/S160053680701029X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C4 H12 N2 2+, H4 B2 O16 P4 2-'
_chemical_formula_moiety         'C4 H12 N2 2+, H4 B2 O16 P4 2-'
_chemical_formula_sum            'C4 H16 B2 N2 O16 P4'
_chemical_formula_weight         493.69
_chemical_name_systematic
;
catena-poly[hemi(piperazine-1,4-diium) [boron-di-\m-hydrogenphosphato-
\k^4^O:O']]
;
_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
_cell_angle_alpha                89.510(2)
_cell_angle_beta                 84.514(2)
_cell_angle_gamma                88.697(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3433(10)
_cell_length_b                   10.1179(13)
_cell_length_c                   10.5228(14)
_cell_measurement_reflns_used    2443
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.79
_cell_volume                     778.03(18)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5963
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0406P)^2^+0.712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                2424
_reflns_number_total             2876
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2088.cif
_cod_data_source_block           I
_cod_database_code               2212805