(CN3H6)2·Zn(HPO3)2: An open-framework zincophosphite built up from polyhedral 12-rings
Harrison, William T. A.; Phillips, Mark L. F.; Nenoff, Tina M.; Journal of the Chemical Society, Dalton Transactions  (2001) 2459–; doi:10.1039/b102007m

data_7010666
_publ_section_title
;
 (CN3H6)2&#x00B7;Zn(HPO3)2: An open-framework zincophosphite built up
 from polyhedral 12-rings
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2459
_journal_paper_doi               10.1039/b102007m
_journal_year                    2001
_chemical_compound_source
;
hydrothermal reaction
;
_chemical_formula_moiety         '(C N3 H6)2, Zn, (H P O3)2'
_chemical_formula_sum            'C2 H14 N6 O6 P2 Zn'
_chemical_formula_weight         345.50
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             00-08-01
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   15.2109(6)
_cell_length_b                   11.7281(5)
_cell_length_c                   14.1821(6)
_cell_measurement_reflns_used    4902
_cell_measurement_temperature    298
_cell_measurement_theta_max      32.48
_cell_measurement_theta_min      2.62
_cell_volume                     2530.02(18)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6402
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.22
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.81
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' octahedron '
_exptl_crystal_F_000             1411.45
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.52
_refine_ls_abs_structure_details 'Flack, 2131 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.037(7)
_refine_ls_extinction_coef       4.8(36)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2131
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
0.521 0.372 0.312
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0246
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -20
_reflns_number_gt                2131
_reflns_number_total             2223
_reflns_threshold_expression     >1.00\s(I)
_cod_data_source_file            b102007m.txt
_cod_data_source_block           mp39-2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic ' changed to 'orthorhombic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        2530.0
_cod_original_sg_symbol_H-M      'F d d 2 '
_cod_original_formula_sum        ' C2 H14 N6 O6 P2 Zn '
_cod_database_code               7010666