Designing a new family of oxonium-cation based structurally diverse organic-inorganic hybrid iodoantimonate crystals
Parmar, Swati; Pal, Shiv; Biswas, Abhijit; Gosavi, Suresh W.; Chakraborty, Sudip; Reddy, Mallu Chenna; Ogale, Satishchandra; Chemical Communications  (2019) –; doi:10.1039/C9CC03485D

data_7123591
_publ_section_title
;
 Designing a new family of oxonium-cation based structurally diverse
 organic-inorganic hybrid iodoantimonate crystals
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03485D
_journal_year                    2019
_chemical_formula_moiety         'C16 H30 I8 N4 O4 Sb2'
_chemical_formula_sum            'C16 H30 I8 N4 O4 Sb2'
_chemical_formula_weight         1601.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-04-18 deposited with the CCDC.    2019-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.1020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8665(6)
_cell_length_b                   10.9079(4)
_cell_length_c                   20.9932(7)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.31
_cell_volume                     3691.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            75431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.254
_exptl_absorpt_coefficient_mu    8.180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Krause, L., Herbst-Irmer,R.,SheldrickG.M. &StalkeD.,J.Appl.Cryst.48(2015)3-10'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.881
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5133
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6671
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+18.2590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4899
_reflns_number_total             6671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03485d2.cif
_cod_data_source_block           mo_Sb_NMP_H_0m_a
_cod_database_code               7123591
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              10063