Two Organically Templated Niobium and Zinconiobium Fluorophosphates: Low Temperature Hydrothermal Syntheses of NbOF(PO4)2(C2H10N2)2 and Zn3(NbOF)(PO4)4(C2H10N2)2
Guang-Zhen Liu; Shou-Tian Zheng; Guo-Yu Yang; Inorganic Chemistry 46 (2007) 231–237; doi:10.1021/ic061752i

data_4307216
_publ_section_title
;
Two Organically Templated Niobium and Zinconiobium Fluorophosphates: Low
Temperature Hydrothermal Syntheses of NbOF(PO4)2(C2H10N2)2 and
Zn3(NbOF)(PO4)4(C2H10N2)2
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              231
_journal_page_last               237
_journal_paper_doi               10.1021/ic061752i
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C4 H20 F N4 Nb O17 P4 Zn3'
_chemical_formula_weight         828.25
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.1928(2)
_cell_length_b                   14.2090(1)
_cell_length_c                   32.2971(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4218.66(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            5174
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    4.303
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.291
_refine_ls_extinction_coef       0.00036(5)
_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_ref   1.291
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         969
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+819.3075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                961
_reflns_number_total             969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061752isi20060915_044231.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4307216