Synthesis and structure of a layered zinc phosphate‒acetate, [C5H10NH2]2[Zn(ZnO2CCH3)(PO4)(HPO4)]
Natarajan, Srinivasan; Journal of the Chemical Society, Dalton Transactions  (2002) 2088–; doi:10.1039/b200642c

data_7011501
_publ_section_title
;
 Synthesis and structure of a layered zinc phosphate--acetate,
 [C5H10NH2]2[Zn(ZnO2CCH3)(PO4)(HPO4)]
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2088
_journal_paper_doi               10.1039/b200642c
_journal_year                    2002
_chemical_formula_sum            'C12 H28 N2 O10 P2 Zn2'
_chemical_formula_weight         553.04
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                91.421(2)
_cell_angle_beta                 104.988(2)
_cell_angle_gamma                110.162(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1374(10)
_cell_length_b                   9.1963(11)
_cell_length_c                   12.9915(15)
_cell_measurement_temperature    293(2)
_cell_volume                     982.1(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4129
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    2.660
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_F_000             568
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.933
_refine_ls_goodness_of_fit_obs   1.019
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2767
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.996
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_obs          0.0448
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1050
_refine_ls_wR_factor_obs         0.0902
_reflns_number_observed          1801
_reflns_number_total             2767
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b200642c.txt
_cod_data_source_block           sad
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7011501