Hybrid Organic-Inorganic Coordination Complexes as Tunable Optical Response Materials.
Travis, Will; Knapp, Caroline E.; Savory, Christopher N.; Ganose, Alex M.; Kafourou, Panagiota; Song, Xingchi; Sharif, Zainab; Cockcroft, Jeremy K.; Scanlon, David O.; Bronstein, Hugo; Palgrave, Robert G.; Inorganic chemistry 55 (2016) 3393–3400; doi:10.1021/acs.inorgchem.5b02749

data_4347120
_publ_section_title
;
 Hybrid Organic-Inorganic Coordination Complexes as Tunable Optical
 Response Materials.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3393
_journal_page_last               3400
_journal_paper_doi               10.1021/acs.inorgchem.5b02749
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C36 H20 Bi2 I6 N8, 2(C3 H7 N O)'
_chemical_formula_sum            'C42 H34 Bi2 I6 N10 O2'
_chemical_formula_weight         1890.15
_chemical_name_systematic        'Bismuth triiodide dipyridophenazine'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-29
_audit_creation_method
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Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
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_cell_angle_alpha                106.317(6)
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_cell_formula_units_Z            1
_cell_length_a                   9.1660(4)
_cell_length_b                   11.4763(8)
_cell_length_c                   12.2682(7)
_cell_measurement_reflns_used    5016
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8130
_cell_measurement_theta_min      4.0020
_cell_volume                     1236.61(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2031
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
  1 omega  -47.00   30.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6216   38.0000   60.0000 77

  2 omega  -41.00   -5.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6216  125.0000   90.0000 36

  3 omega  -48.00    1.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6216   38.0000  120.0000 49

  4 omega -117.00  -21.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.6216  -38.0000  -90.0000 96

  5 omega   23.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6216 -125.0000 -120.0000 76

  6 omega   34.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3614  -61.0000 -150.0000 101

  7 omega   92.00  153.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3614   30.0000  -90.0000 61

  8 omega   97.00  161.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3614   45.0000  -60.0000 64

  9 omega   99.00  152.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3614  125.0000  -60.0000 53

 10 omega   90.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3614   45.0000    0.0000 88

 11 omega   74.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3614  -94.0000  -60.0000 34

 12 omega   45.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3614  -30.0000  -30.0000 43

 13 omega   38.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3614  -45.0000   30.0000 46

 14 omega   28.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3614  -94.0000   30.0000 80

 15 omega   44.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3614  -94.0000 -150.0000 61

 16 omega   34.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3614 -125.0000 -180.0000 77

 17 omega   25.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6216  -99.0000 -180.0000 59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0183799000
_diffrn_orient_matrix_UB_12      0.1034663000
_diffrn_orient_matrix_UB_13      -0.0557611000
_diffrn_orient_matrix_UB_21      0.1654951000
_diffrn_orient_matrix_UB_22      0.0318470000
_diffrn_orient_matrix_UB_23      0.0163535000
_diffrn_orient_matrix_UB_31      0.0246948000
_diffrn_orient_matrix_UB_32      -0.0888452000
_diffrn_orient_matrix_UB_33      -0.1173368000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8510
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.708
_diffrn_reflns_theta_min         3.757
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    43.582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.538
_exptl_crystal_description
;
;
_exptl_crystal_F_000             856
_exptl_crystal_preparation
'Reaction of bismuth iodide with dipyridophenazine'
_exptl_crystal_recrystallization_method 'Crystallised from methanol'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.198
_refine_diff_density_min         -2.830
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4789
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_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
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_cod_data_source_file            ic5b02749_si_005.cif
_cod_data_source_block           xstr0401
_cod_database_code               4347120
_chemical_oxdiff_formula         'C H N O Bi I'
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
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;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
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2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C8(H8), C10(H10), C14(H14), C2(H2), C9(H9), C17(H17),
 C15(H15), C16(H16), C19(H19)
2.b Idealised Me refined as rotating group:
 C20(H20a,H20b,H20c), C21(H21a,H21b,H21c)
;
_shelx_res_checksum              28265
_shelx_hkl_checksum              51952
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2015-03-16
_olex2_exptl_crystal_mounting_method 'Mounted on a nylon loop'
_olex2_submission_original_sample_id XSTR0401
_olex2_submission_special_instructions 'No special instructions were received'