Synthesis and structure of a new three-dimensional indium phosphate with 16-membered one-dimensional channelsElectronic supplementary information (ESI) available: TGA analysis and 1H decoupled 31P MAS NMR spectrum for I. See http://www.rsc.org/suppdata/dt/b3/b303998f/
Thirumurugan, A.; Natarajan, Srinivasan; Dalton Transactions  (2003) 3387–; doi:10.1039/b303998f

data_7013066
_publ_section_title
;
 Synthesis and structure of a new three-dimensional indium phosphate
 with 16-membered one-dimensional channelsElectronic supplementary
 information (ESI) available: TGA analysis and 1H decoupled 31P MAS NMR
 spectrum for I. See http://www.rsc.org/suppdata/dt/b3/b303998f/
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3387
_journal_paper_doi               10.1039/b303998f
_journal_year                    2003
_chemical_formula_sum            'C2.5 H2.5 F2 In1.75 N2.5 O9 P2'
_chemical_formula_weight         512.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 119.091(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.569(5)
_cell_length_b                   9.7034(18)
_cell_length_c                   14.927(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2476.9(13)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_method       '\w 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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5154
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.600
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.775438
_exptl_absorpt_correction_type   'emprical SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1926
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         1897
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.166
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+11.2457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                1672
_reflns_number_total             1897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303998f.txt
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        2476.9(12)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C2.50 H2.50 F2 In1.75 N2.50 O9 P2'
_cod_database_code               7013066