(C~4~H~12~N~2~)[Zn~2~(PO~4~)(HPO~4~)(H~2~PO~4~)], a layered zinc phosphate with intercalated <i>N</i>-methylpropane-1,3-diaminium cations
Zabukovec Logar, Nataša; Rajić, Nevenka; Stojaković, Djordje; Šajić, Sanja; Golobič, Amalija; Kaučič, Venčeslav; Acta Crystallographica Section E 61 (2005) m1354–m1356; doi:10.1107/S1600536805018908

data_2206189
_publ_section_title
;
 (C~4~H~12~N~2~)[Zn~2~(PO~4~)(HPO~4~)(H~2~PO~4~)], a layered zinc
 phosphate with intercalated <i>N</i>-methylpropane-1,3-diaminium
 cations
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1354
_journal_page_last               m1356
_journal_paper_doi               10.1107/S1600536805018908
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C4 H14 N2 2+, H3 O12 P3 Zn2 2-'
_chemical_formula_sum            'C4 H17 N2 O12 P3 Zn2'
_chemical_formula_weight         508.85
_chemical_melting_point          'structure decomposes befor melting'
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.1250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8920(2)
_cell_length_b                   5.13180(10)
_cell_length_c                   12.3063(2)
_cell_measurement_reflns_used    1860
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.55
_cell_volume                     743.48(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 2000)'
_computing_data_reduction        'DENZO-SMN '
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and ATOMS (Dowty, 2004)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD 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  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3295
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.614
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.929
_refine_ls_abs_structure_details
'Flack (1983), racemic twin, 1399 Friedel pairs'
_refine_ls_abs_structure_Flack   0.440(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3108
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.3227P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                3029
_reflns_number_total             3108
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6212.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2206189
_cod_database_fobs_code          2206189