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_7123593
_publ_section_title
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 Designing a new family of oxonium-cation based structurally diverse
 organic-inorganic hybrid iodoantimonate crystals
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_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03485D
_journal_year                    2019
_chemical_formula_moiety         'I9 Sb2, 2(C3 H7 N O), 2(C3 H8 N O)'
_chemical_formula_sum            'C12 H30 I9 N4 O4 Sb2'
_chemical_formula_weight         1680.00
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
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2019-04-18 deposited with the CCDC.    2019-06-03 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1734(8)
_cell_length_b                   30.0131(16)
_cell_length_c                   9.0791(4)
_cell_measurement_reflns_used    7666
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.68
_cell_volume                     4134.6(4)
_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  0.0537
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            22566
_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         2.344
_exptl_absorpt_coefficient_mu    8.047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2016/2: Krause, L.,Herbst-Irmer,R.,Sheldrick G.M. & Stalke D.,J. Appl.Cryst.48 (2015)3-10'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.699
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.011
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5043
_refine_diff_density_max         1.167
_refine_diff_density_min         -2.052
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+13.6427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2833
_reflns_number_total             3819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03485d2.cif
_cod_data_source_block           aaa1_a_sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
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_cod_database_code               7123593
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              23321