Two novel open-framework zinc phosphates: (CH3NH3)Zn4(PO4)3 and (CH3NH3)2Zn5(PO4)4Electronic supplementary information (ESI) available: tables for atomic coordinates and anisotropic parameters and full list of bond lengths and bond angles. See http://www.rsc.org/suppdata/jm/b3/b303910b/
Song, Yanning; Zavalij, Peter Y.; Whittingham, M. Stanley; Journal of Materials Chemistry 13 (2003) 1936–; doi:10.1039/b303910b

data_7204654
_publ_section_title
;
 Two novel open-framework zinc phosphates: (CH3NH3)Zn4(PO4)3 and
 (CH3NH3)2Zn5(PO4)4Electronic supplementary information (ESI)
 available: tables for atomic coordinates and anisotropic parameters
 and full list of bond lengths and bond angles. See
 http://www.rsc.org/suppdata/jm/b3/b303910b/
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1936
_journal_paper_doi               10.1039/b303910b
_journal_volume                  13
_journal_year                    2003
_chemical_formula_moiety         '(C H3 N H3), Zn4 (P O4)3'
_chemical_formula_sum            'C H6 N O12 P3 Zn4'
_chemical_formula_weight         578.46
_chemical_name_common            'methylammonium zinc phosphate'
_chemical_name_systematic
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?
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_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and ZCIF by Peter Y. Zavalij'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.6797(6)
_cell_length_b                   10.1204(4)
_cell_length_c                   16.6015(7)
_cell_measurement_reflns_used    7051
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      62.610
_cell_measurement_theta_min      5.471
_cell_volume                     2466.39(17)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia,1997), ATOMS (Dowty,1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SmartApex CCD area detector'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27937
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0.05
_exptl_absorpt_coefficient_mu    8.140
_exptl_absorpt_correction_T_max  0.4807
_exptl_absorpt_correction_T_min  0.2750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.00128(8)
_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   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3750
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0240P)^2^+3.1020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                3409
_reflns_number_total             3750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303910b.txt
_cod_data_source_block           Zn4P3-0235
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
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_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7204654