Solvent-free synthesis of new metal phosphate-oxalates: influence of different metal ions on the framework structures.
Luan, Lindong; Yang, Meng; Bian, Yixuan; Lin, Zhien; Huang, Hui; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13485–13489; doi:10.1039/c5dt01613d

data_7035619
_publ_section_title
;
 Solvent-free synthesis of new metal phosphate-oxalates: influence of
 different metal ions on the framework structures.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13485
_journal_page_last               13489
_journal_paper_doi               10.1039/c5dt01613d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C H3 In O10 P2, C2 H7 N'
_chemical_formula_sum            'C3 H10 In N O10 P2'
_chemical_formula_weight         396.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
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Olex2 1.2
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2015-06-11 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;
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_cell_formula_units_Z            2
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_cell_length_b                   8.4550(4)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   -1.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.5694   57.0000   90.0000 84

  2 omega   -1.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.5694   57.0000 -180.0000 84

  3 omega  -11.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.5694   77.0000  -90.0000 94

  4 omega  -52.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.5694  -57.0000 -180.0000 84

  5 omega   -1.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.5694   57.0000    0.0000 84

  6 omega   35.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.5694  178.0000    0.0000 53

  7 omega   35.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.5694  178.0000 -180.0000 37

  8 omega  -20.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       15.5694  -99.0000   30.0000 75
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_13      -0.0663521000
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_diffrn_orient_matrix_UB_22      0.0910515000
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_diffrn_orient_matrix_UB_33      -0.0236302000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         3.398
_diffrn_source                   'Enhance (Mo) X-ray Source'
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_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
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_exptl_crystal_size_max          0.46
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2090
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+0.3111P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                1994
_reflns_number_total             2090
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_cod_depositor_comments
'Adding full bibliography for 7035614--7035619.cif.'
_cod_original_cell_volume        512.64(6)
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4), O7(H7), O8(H8)
;
_shelx_res_checksum              48489
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'