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_7217105
_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        ?
_chemical_formula_moiety         ' C3 ZN4 P3 O13 N3 '
_chemical_formula_sum            'C3 N3 O13 P3 Zn4'
_chemical_formula_weight         640.48
_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
_audit_creation_date             99-01-29
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                90.
_cell_angle_beta                 92.740(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.6569(5)
_cell_length_b                   15.241(1)
_cell_length_c                   7.6589(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    298
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     892.76(10)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_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       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3112
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.77
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            ' none '
_exptl_crystal_density_diffrn    2.38
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' cube '
_exptl_crystal_F_000             618.51
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.85
_refine_diff_density_min         -4.69
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   2.0548
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2694
_refine_ls_R_factor_obs          0.0807
_refine_ls_shift/su_max          0.000150
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0960
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              14
_reflns_limit_k_min              -20
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_observed          2694
_reflns_number_total             3112
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            906009j.txt
_cod_data_source_block           maznpo
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C3 N7 O13 P3 Z' to 'C3 N3 O13 P3 Zn4'.

 Antanas Vaitkus,
 2017-01-04

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        892.7
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        ' C3 ZN4 P3 O13 N3 '
_cod_database_code               7217105