A C Symmetric Nitrate Complex with a Thiophene-Based Tripodal Receptor.
Işiklan, Muhammet; Saeed, Musabbir A.; Pramanik, Avijit; Wong, Bryan M.; Fronczek, Frank R.; Hossain, Alamgir; Crystal growth & design 11 (2011) 959–963; doi:10.1021/cg2001859

data_4500725
_publ_section_title
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 A C Symmetric Nitrate Complex with a Thiophene-Based Tripodal Receptor.
;
_journal_issue                   4
_journal_name_full               'Crystal growth &amp; design'
_journal_page_first              959
_journal_page_last               963
_journal_paper_doi               10.1021/cg2001859
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C21 H33 N4 S3, 3(I)'
_chemical_formula_sum            'C21 H33 I3 N4 S3'
_chemical_formula_weight         818.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5433(5)
_cell_length_b                   11.4203(6)
_cell_length_c                   24.5107(15)
_cell_measurement_reflns_used    5918
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      2.5
_cell_volume                     2951.3(3)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       '\w and \f 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  0.069
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            90447
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         32.6
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    3.406
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.96
_refine_diff_density_min         -2.18
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details '4742 Friedel pairs (Flack, 1983) '
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         10653
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+8.7643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.081
_refine_ls_wR_factor_ref         0.093
_reflns_number_gt                9446
_reflns_number_total             10653
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg2001859_si_003.cif
_cod_data_source_block           TR2THI
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_original_sg_symbol_H-M      'P 21 21 21    '
_cod_database_code               4500725