Ethylenediamine zinc hydrogen phosphite, [H2N(CH2)2NH2]0.5·ZnHPO3, containing two independent, interpenetrating, mixed inorganic/organic networks
Rodgers, Jennifer A.; Harrison, William T. A.; Chemical Communications  (2000) 2385–; doi:10.1039/b007268k

data_7111122
_publ_section_title
;
 Ethylenediamine zinc hydrogen phosphite, [H2N(CH2)2NH2]0.5&#x00B7;ZnHPO3,
 containing two independent, interpenetrating, mixed inorganic/organic
 networks
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2385
_journal_paper_doi               10.1039/b007268k
_journal_year                    2000
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C1 H5 Zn1 P1 O3 N1 '
_chemical_formula_sum            'C H5 N O3 P Zn'
_chemical_formula_weight         175.42
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             00-06-19
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                90.
_cell_angle_beta                 102.066(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.9335(3)
_cell_length_b                   10.886(5)
_cell_length_c                   7.7611(4)
_cell_measurement_reflns_used    3479
_cell_measurement_temperature    298
_cell_measurement_theta_max      65.0
_cell_measurement_theta_min      6.4
_cell_volume                     490.2(2)
_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  0.02
_diffrn_reflns_number            4999
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    5.22
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    2.38
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' fragment '
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       9.4(20)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0219
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1649
_refine_ls_R_factor_obs          0.0217
_refine_ls_shift/su_max          0.001618
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 0.552 0.439 0.353
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0263
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_observed          1649
_reflns_number_total             1752
_reflns_observed_criterion       >1.00\s(I)
_cod_data_source_file            b007268ksup1.cif
_cod_data_source_block           jp01
_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
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z 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        490.2
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C1 H5 Zn1 P1 O3 N1 '
_cod_database_code               7111122