Syntheses and structures of the open­framework phases (CH3NH3)3·Zn4O(AsO4)3 and (CH3NH3)3·Zn4O(PO4)3 related to the M3Zn4O(XO4)3·nH2O family
Harrison, William T. A.; Phillips, Mark L. F.; Chavez, Alejandra V.; Nenoff, Tina M.; Journal of Materials Chemistry 9 (1999) 3087–; doi:10.1039/a906009j

data_7217104
_publ_section_title
;
 Syntheses and structures of the open&#x00AD;framework phases
 (CH3NH3)3&#x00B7;Zn4O(AsO4)3 and (CH3NH3)3&#x00B7;Zn4O(PO4)3 related to
 the M3Zn4O(XO4)3&#x00B7;nH2O family
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3087
_journal_paper_doi               10.1039/a906009j
_journal_volume                  9
_journal_year                    1999
_chemical_compound_source
;
hydrothermal reaction
;
_chemical_formula_moiety         ' H6 C3 Zn4 As3 O13 N3 '
_chemical_formula_sum            'C3 H6 As3 N3 O13 Zn4'
_chemical_formula_weight         772.33
_chemical_melting_point          ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.
_cell_angle_beta                 92.911(15)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.814(3)
_cell_length_b                   15.498(5)
_cell_length_c                   7.815(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     945.2(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  CRYSTALS
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      298
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2600
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.41
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            ' none '
_exptl_crystal_density_diffrn    2.71
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             725.95
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.40
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   0.2861
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2301
_refine_ls_R_factor_obs          0.0301
_refine_ls_shift/su_max          0.016556
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0398
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              20
_reflns_limit_k_min              -1
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_observed          2301
_reflns_number_total             2413
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            906009j.txt
_cod_data_source_block           maznaso
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic ' changed to 'monoclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        945.2
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        ' H6 C3 Zn4 As3 O13 N3 '
_cod_database_code               7217104