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_7204963
_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 H N O P Zn'
_chemical_formula_weight         139.37
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            10
_cell_length_a                   5.2220(12)
_cell_length_b                   12.756(4)
_cell_length_c                   15.674(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1044.1(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4365
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    6.067
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_F_000             670
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.102
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_obs          0.0221
_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^)+(0.0187P)^2^+0.9455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0572
_refine_ls_wR_factor_obs         0.0553
_reflns_number_observed          1459
_reflns_number_total             1491
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b010001n.txt
_cod_data_source_block           datam_Compound_II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+0.9455P] 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^)+(0.0187P)^2^+0.9455P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7204963