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_7204959
_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            'C2 H0 N0.83 O4 P Zn1.17'
_chemical_formula_weight         206.93
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
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_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   13.6086(4)
_cell_length_b                   13.6086(4)
_cell_length_c                   15.2777(8)
_cell_measurement_temperature    571(2)
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_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      571(2)
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3418
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    5.448
_exptl_crystal_density_diffrn    2.524
_exptl_crystal_F_000             1797
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.014
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.440
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_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.440
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_obs          0.0433
_refine_ls_shift/esd_max         0.942
_refine_ls_shift/esd_mean        0.167
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1622
_refine_ls_wR_factor_obs         0.1549
_reflns_number_observed          734
_reflns_number_total             790
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b010001n.txt
_cod_data_source_block           amit_compound_VI
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^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^)+(0.1000P)^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        2450.3(2)
_cod_database_code               7204959