Hydrothermal Syntheses, Structural Characterizations, and Photoluminescence Properties of Three Fluorinated Indium Phosphates with Bipyridyl Ligands: In3F2(2,2‘-bipy)2(HPO4)2(H1.5PO4)2, In2F2(H2O)(2,2‘-bipy)(HPO4)2, and In2F2(H2O)(2,2‘-bipy-5-amine)(HPO4)2
Chen, Chao; Liu, Yunling; Wang, Shuhua; Li, Guanghua; Bi, Minghui; Yi, Zhuo; Pang, Wenqin; Chemistry of Materials 18 (2006) 2950–; doi:10.1021/cm052395x

data_4001505
_publ_section_title
;
 Hydrothermal Syntheses, Structural Characterizations, and
 Photoluminescence Properties of Three Fluorinated Indium Phosphates with
 Bipyridyl Ligands:&#x00A0; In3F2(2,2&#x2018;-bipy)2(HPO4)2(H1.5PO4)2,
 In2F2(H2O)(2,2&#x2018;-bipy)(HPO4)2, and
 In2F2(H2O)(2,2&#x2018;-bipy-5-amine)(HPO4)2
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2950
_journal_paper_doi               10.1021/cm052395x
_journal_volume                  18
_journal_year                    2006
_chemical_formula_moiety         'C20 H21 F2 In3 N4 O16 P4'
_chemical_formula_sum            'C20 H21 F2 In3 N4 O16 P4'
_chemical_formula_weight         1079.75
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                72.445(2)
_cell_angle_beta                 75.252(2)
_cell_angle_gamma                74.819(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8932(11)
_cell_length_b                   9.0338(11)
_cell_length_c                   10.6253(13)
_cell_measurement_reflns_used    4144
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.05
_cell_volume                     771.04(16)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4144
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    2.526
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                2616
_reflns_number_total             2802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm052395xsi20051031_085806.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001505