Poly[aqua[μ~3~-(pyridin-1-ium-3,5-diyl)diphosphonato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>''][μ~2~-(pyridin-1-ium-3,5-diyl)diphosphonato-κ^2^<i>O</i>:<i>O</i>']calcium(II)]
Wilk, Magdalena; Janczak, Jan; Videnova-Adrabinska, Veneta; Acta Crystallographica Section C 68 (2012) m41–m44; doi:10.1107/S0108270112001461

data_2018372
_publ_section_title
;
 Poly[aqua[\m~3~-(pyridin-1-ium-3,5-diyl)diphosphonato-\k^3^<i>O</i>:<i>O</i>':<i>O</i>''][\m~2~-(pyridin-1-ium-3,5-diyl)diphosphonato-\k^2^<i>O</i>:<i>O</i>']calcium(II)]
;
_journal_coeditor_code           GG3267
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m41
_journal_page_last               m44
_journal_paper_doi               10.1107/S0108270112001461
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ca (C5 H6 N O6 P2)2 (H2 O)]'
_chemical_formula_moiety         'C10 H14 Ca N2 O13 P4'
_chemical_formula_sum            'C10 H14 Ca N2 O13 P4'
_chemical_formula_weight         534.19
_chemical_name_systematic
;
Poly[aqua[\m~3~-(pyridin-1-ium-3,5-diyl)diphosphonato-
\k^3^<i>O</i>:<i>O</i>':<i>O</i>''][\m~2~-(pyridin-1-ium-3,5-
diyl)diphosphonato-\k^2^<i>O</i>:<i>O</i>']calcium(II)]
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.296(2)
_cell_length_b                   13.054(3)
_cell_length_c                   12.308(3)
_cell_measurement_reflns_used    1076
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      3.04
_cell_volume                     1937.1(7)
_computing_cell_refinement
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2006)
;
_computing_data_collection
;
<i>CrysAlis CCD</i> (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2008)
;
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and <i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'KUMA KM-4 diffractometer with CCD area detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_sigmaI/netI    0.2119
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24330
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.8817
_exptl_absorpt_correction_T_min  0.8235
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      1.83
_exptl_crystal_density_method    flotation
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.012P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                2710
_reflns_number_total             4673
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3267.cif
_cod_data_source_block           I
_cod_original_cell_volume        1937.0(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018372
_cod_database_fobs_code          2018372