Synthesis and crystal structures of [H3N(CH2)2NH3]NbMOF(PO4)2(H2O)2, M = Fe,Co and [H3N(CH2)2NH3]Ti(Fe0.9Cr0.1)(F1.3O0.7)(H0.3PO4)2(H2O)2
Wang, Xiqu; Liu, Lumei; Cheng, Heidi; Ross, Kent; Jacobson, Allan J.; Journal of Materials Chemistry 10 (2000) 1203–; doi:10.1039/a909193i

data_7203954
_publ_section_title
;
 Synthesis and crystal structures of [H3N(CH2)2NH3]NbMOF(PO4)2(H2O)2, M
 = Fe,Co and [H3N(CH2)2NH3]Ti(Fe0.9Cr0.1)(F1.3O0.7)(H0.3PO4)2(H2O)2
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1203
_journal_paper_doi               10.1039/a909193i
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C2 H14.3 Cr0.1 F1.3 Fe0.9 N2 O10.7 P2 Ti'
_chemical_formula_weight         427.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                63.87(3)
_cell_angle_beta                 80.60(3)
_cell_angle_gamma                69.79(3)
_cell_formula_units_Z            2
_cell_length_a                   5.1584(10)
_cell_length_b                   7.4556(14)
_cell_length_c                   9.089(2)
_cell_measurement_temperature    293(2)
_cell_volume                     294.48(14)
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART/CCD'
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.1342
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1736
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    2.216
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.386
_exptl_crystal_description       plate
_exptl_crystal_F_000             211
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.998
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       0.0000(129)
_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   1.076
_refine_ls_goodness_of_fit_obs   1.186
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_restrained_S_obs      1.186
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_obs          0.0976
_refine_ls_shift/esd_max         -0.075
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1270P)^2^+0.3167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2413
_refine_ls_wR_factor_obs         0.2103
_reflns_number_observed          782
_reflns_number_total             1214
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909193i.txt
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1270P)^2^+0.3167P] 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^)+(0.1270P)^2^+0.3167P] 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        294.48(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        C2H14.3N2O10.7F1.3Cr0.1Fe0.9TiP2
_cod_database_code               7203954