Cadmium(II) Complexes of (Arylazo)imidazoles: Synthesis, Structure, Photochromism, and Density Functional Theory Calculation
Sarker, K. K.; Sardar, D.; Suwa, K.; Otsuki, J.; Sinha, C.; Inorganic Chemistry 46 (2007) 8291–8301; doi:10.1021/ic7012073

data_4333437
_publ_section_title
;
 Cadmium(II) Complexes of (Arylazo)imidazoles:&#x00A0; Synthesis,
 Structure, Photochromism, and Density Functional Theory Calculation
;
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8291
_journal_page_last               8301
_journal_paper_doi               10.1021/ic7012073
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C14 H18 Cd I2 N5 O'
_chemical_formula_weight         638.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
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_cell_angle_alpha                83.63(3)
_cell_angle_beta                 86.59(3)
_cell_angle_gamma                65.35(3)
_cell_formula_units_Z            2
_cell_length_a                   8.244(2)
_cell_length_b                   10.408(3)
_cell_length_c                   13.512(4)
_cell_measurement_reflns_used    4235
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.9950
_cell_measurement_theta_min      2.9542
_cell_volume                     1047.1(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9518
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    4.000
_exptl_absorpt_correction_T_max  0.5017
_exptl_absorpt_correction_T_min  0.3799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_number_parameters     208
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+1.5065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                2478
_reflns_number_total             3626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7012073sup1.cif
_cod_data_source_block           crs003
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1047.0(5)
_cod_database_code               4333437