Hydrothermal synthesis and structure of a zinc arsenate‒oxalate, [NH3(CH2)3NH2(CH2)3NH3][Zn3(AsO4)(HAsO4)2(C2O4)], and a zinc arsenate, [{NH3(CH3)2NH2(CH3)3NH3}2][Zn6(AsO4)4(HAsO4)3]·H2O, with three-dimensional structures
Chakrabarti, Sandip; Natarajan, Srinivasan; Journal of the Chemical Society, Dalton Transactions  (2002) 4156–; doi:10.1039/b205874j

data_7011921
_publ_section_title
;
 Hydrothermal synthesis and structure of a zinc arsenate--oxalate,
 [NH3(CH2)3NH2(CH2)3NH3][Zn3(AsO4)(HAsO4)2(C2O4)], and a zinc arsenate,
 [{NH3(CH3)2NH2(CH3)3NH3}2][Zn6(AsO4)4(HAsO4)3]&#x00B7;H2O, with
 three-dimensional structures
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4156
_journal_paper_doi               10.1039/b205874j
_journal_year                    2002
_chemical_formula_sum            'C12 H45 As7 N6 O29 Zn6'
_chemical_formula_weight         1654.20
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.2650(10)
_cell_angle_beta                 86.4770(10)
_cell_angle_gamma                71.2700(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1724(4)
_cell_length_b                   9.2118(4)
_cell_length_c                   25.7459(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2055.38(15)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Siemen's SMART-CCD
;
_diffrn_measurement_method       '\w scans'
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14656
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    9.140
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.349564
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.00121(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         5838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                4579
_reflns_number_total             5838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205874j.txt
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011921