Controlling templating effects at the organic/inorganic interface using (111) oriented copper iodide
L. A. Rochford; D. S. Keeble; O. J. Holmes; G. J. Clarkson; T. S. Jones; Journal of Materials Chemistry C 2 (2014) 6056–6060; doi:10.1039/C4TC00759J

data_7233775
_publ_section_title
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 Controlling templating effects at the organic/inorganic interface using
 (111) oriented copper iodide
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6056
_journal_page_last               6060
_journal_paper_doi               10.1039/C4TC00759J
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C32 H16 Fe N8'
_chemical_formula_sum            'C32 H16 Fe N8'
_chemical_formula_weight         568.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 105.582(3)
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_cell_formula_units_Z            2
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_cell_length_c                   17.2977(4)
_cell_measurement_reflns_used    4574
_cell_measurement_temperature    293.5(2)
_cell_measurement_theta_max      36.3040
_cell_measurement_theta_min      3.5560
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.5(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.985
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_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0419614000
_diffrn_orient_matrix_UB_12      0.0134541000
_diffrn_orient_matrix_UB_13      0.0319381000
_diffrn_orient_matrix_UB_21      0.0279086000
_diffrn_orient_matrix_UB_22      -0.0150503000
_diffrn_orient_matrix_UB_23      -0.0275485000
_diffrn_orient_matrix_UB_31      -0.0009803000
_diffrn_orient_matrix_UB_32      0.1467548000
_diffrn_orient_matrix_UB_33      -0.0057543000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.985
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_diffrn_reflns_limit_h_max       21
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_diffrn_reflns_limit_k_max       7
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_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13513
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         37.590
_diffrn_reflns_theta_min         3.249
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         5517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+0.2016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4094
_reflns_number_total             5517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2014-2-6056.cif
_cod_data_source_block           fe-pc_test3
_cod_original_cell_volume        1165.65(6)
_cod_database_code               7233775
_reflns_odcompleteness_completeness 92.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16)
;