Transformations of two-dimensional layered zinc phosphates to three-dimensional and one-dimensional structures
Choudhury, Amitava; Neeraj, S.; Natarajan, Srinivasan; Rao, C. N. R.; Journal of Materials Chemistry 12 (2002) 1044–; doi:10.1039/b105899c

data_7204198
_publ_section_title
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 Transformations of two-dimensional layered zinc phosphates to
 three-dimensional and one-dimensional structures
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1044
_journal_paper_doi               10.1039/b105899c
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C1.5 N O4.5 P Zn'
_chemical_formula_weight         200.36
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.9824(5)
_cell_length_b                   7.6791(3)
_cell_length_c                   6.6178(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1167.94(7)
_computing_data_collection       'SMART V4.040'
_computing_data_reduction        'SAINT software V4'
_computing_molecular_graphics    XP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens CCD-diffractometer'
_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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4347
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    4.420
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.823248
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    2.279
_exptl_crystal_description       Plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.0054(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.230
_refine_ls_goodness_of_fit_obs   1.290
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_restrained_S_obs      1.290
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_obs          0.0564
_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^)+(0.0331P)^2^+16.5597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1285
_refine_ls_wR_factor_obs         0.1188
_reflns_number_observed          671
_reflns_number_total             844
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b105899c.txt
_cod_data_source_block           sad1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+16.5597P] 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^)+(0.0331P)^2^+16.5597P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C1.50 N O4.50 P Zn'
_cod_database_code               7204198