Structural diversity and retro-crystal engineering analysis of iodometalate hybrids
Mercier, Nicolas; Louvain, Nicolas; Bi, Wenhua; CrystEngComm 11 (2009) 720–; doi:10.1039/b817891g

data_7200551
_publ_section_title
;
 Structural diversity and retro-crystal engineering analysis of
 iodometalate hybrids
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              720
_journal_paper_doi               10.1039/b817891g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'I4 Pb, 2(C3 H7 N2)'
_chemical_formula_sum            'C6 H14 I4 N4 Pb'
_chemical_formula_weight         857.01
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             2008-07-16T00:34:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6370(4)
_cell_length_b                   20.346(2)
_cell_length_c                   9.7847(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1719.4(2)
_computing_cell_refinement       EvalCCD
_computing_data_collection       EvalCCD
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26326
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    16.977
_exptl_absorpt_correction_T_max  0.2727
_exptl_absorpt_correction_T_min  0.0894
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    3.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.426
_refine_diff_density_min         -1.25
_refine_ls_extinction_coef       0.00015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         2514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0143P)^2^+9.0078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                1675
_reflns_number_total             2514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817891g.txt
_cod_data_source_block           pnma_sad
_cod_original_cell_volume        1719.5(2)
_cod_original_sg_symbol_Hall     -p_2ac_2n
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7200551