Synthesis, Structure, and Transformation Studies in a Family of Inorganic-Organic Hybrid Framework Structures Based on Indium
Padmini Ramaswamy; Nayana N. Hegde; Ramanath Prabhu; V. M. Vidya; Ayan Datta; Srinivasan Natarajan; Inorganic Chemistry 48 (2009) 11697–11711; doi:10.1021/ic901744m

data_4303851
_publ_section_title
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Synthesis, Structure, and Transformation Studies in a Family of
Inorganic-Organic Hybrid Framework Structures Based on Indium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11697
_journal_page_last               11711
_journal_paper_doi               10.1021/ic901744m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C10 H23 In N3 O13 P S0'
_chemical_formula_weight         539.10
_chemical_name_common            Indiumphosphiteoxalate
_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                93.078(3)
_cell_angle_beta                 104.573(2)
_cell_angle_gamma                96.886(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7495(16)
_cell_length_b                   10.0012(16)
_cell_length_c                   10.3398(17)
_cell_measurement_reflns_used    4471
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.04
_cell_volume                     965.0(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART(Bruker,2000)
_computing_data_reduction        SAINT(Bruker,2000)
_computing_molecular_graphics    Ortep-3forWindows(Farrugia,1997)andCAMERON
_computing_publication_material  PLATON(Spek,1990)
_computing_structure_refinement  SHELXL-97(Sheldrick,1997)
_computing_structure_solution    SIR92(Altomareetal.,1993)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  BrukerSMARTCCDareadetector
_diffrn_measurement_method       \fand\wscans
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11279
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.8745
_exptl_absorpt_correction_T_min  0.8096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADABS;Sheldrick,1996)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4471
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+1.8513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                4180
_reflns_number_total             4471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901744m_si_002_1.cif
_cod_data_source_block           compoundI
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 
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_cod_database_code               4303851