Transformations of the low-dimensional zinc phosphates to complex open-framework structures. Part 2: one-dimensional ladder to two- and three-dimensional structures
Choudhury, Amitava; Neeraj, S.; Natarajan, Srinivasan; Rao, C. N. R.; Journal of Materials Chemistry 11 (2001) 1537–; doi:10.1039/b010001n

data_7204961
_publ_section_title
;
 Transformations of the low-dimensional zinc phosphates to complex
 open-framework structures. Part 2: one-dimensional ladder to two- and
 three-dimensional structures
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1537
_journal_paper_doi               10.1039/b010001n
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C H5 N O4 P Zn'
_chemical_formula_weight         191.40
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 131.983(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.772(2)
_cell_length_b                   8.8271(14)
_cell_length_c                   10.107(2)
_cell_measurement_temperature    293(2)
_cell_volume                     979.6(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2024
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    5.254
_exptl_absorpt_correction_type   SADABS(emperical)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.595
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_obs          0.0433
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1022
_refine_ls_wR_factor_obs         0.0961
_reflns_number_observed          554
_reflns_number_total             711
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b010001n.txt
_cod_data_source_block           sad_Compound_IV
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        979.7(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7204961