Pseudopyramidal Building Units in Mixed Inorganic/Organic Network Solids: Syntheses, Structures, and Properties of α- and β-ZnHPO3.N4C2H4
William T. A. Harrison; Mark L. F. Phillips; Jesse Stanchfield; Tina M. Nenoff; Inorganic Chemistry 40 (2001) 895–899; doi:10.1021/ic000723j

data_4319299
_publ_section_title
;
 Pseudopyramidal Building Units in Mixed Inorganic/Organic Network Solids:
 Syntheses, Structures, and Properties of \a- and \b-ZnHPO3.N4C2H4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              895
_journal_page_last               899
_journal_paper_doi               10.1021/ic000723j
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source
;
hydrothermal reaction
;
_chemical_formula_moiety         ' C2 H5 Zn1 P1 O3 N4 '
_chemical_formula_sum            'C2 H5 N4 O3 P Zn'
_chemical_formula_weight         229.44
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             00-05-09
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                90.
_cell_angle_beta                 114.290(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   14.5092(9)
_cell_length_b                   10.5464(6)
_cell_length_c                   10.3342(6)
_cell_measurement_reflns_used    2839
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.47
_cell_volume                     1441.35(15)
_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  0.032
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6288
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.59
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    2.11
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' rod '
_exptl_crystal_F_000             914.61
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       5.2(21)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0871
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1728
_refine_ls_R_factor_obs          0.0301
_refine_ls_shift/su_max          0.000714
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 0.293 0.266 0.126
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0340
_reflns_limit_h_max              18
_reflns_limit_h_min              -20
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_observed          1728
_reflns_number_total             2112
_reflns_observed_criterion       >1.00\s(I)
_cod_data_source_file            ic000723j_2.cif
_cod_data_source_block           b-cgznpo
_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.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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        1441.3
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C2 H5 Zn1 P1 O3 N4 '
_cod_database_code               4319299