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_4319298
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             00-05-08
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                90.
_cell_angle_beta                 104.146(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.7718(5)
_cell_length_b                   8.2503(4)
_cell_length_c                   9.2491(5)
_cell_measurement_reflns_used    3640
_cell_measurement_temperature    298
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      2.73
_cell_volume                     723.05(6)
_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  0.019
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7305
_diffrn_reflns_theta_max         32.50
_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    3.58
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.569
_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       ' gem '
_exptl_crystal_F_000             457.30
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.32
_refine_ls_extinction_coef       64.3(32)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0848
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2222
_refine_ls_R_factor_obs          0.0233
_refine_ls_shift/su_max          0.000514
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 0.215 0.146 0.954E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0252
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_observed          2222
_reflns_number_total             2575
_reflns_observed_criterion       >1.00\s(I)
_cod_data_source_file            ic000723j_1.cif
_cod_data_source_block           a-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        723.1
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C2 H5 Zn1 P1 O3 N4 '
_cod_database_code               4319298