The structures, water stabilities and photoluminescence properties of two types of iodocuprate(i)-based hybrids.
Liu, Guang-Ning; Zhao, Ruo-Yu; Xu, Hong; Wang, Zi-Han; Liu, Qi-Sheng; Shahid, Malik Zeeshan; Miao, Jin-Ling; Chen, Guozhu; Li, Cuncheng; Dalton transactions (Cambridge, England : 2003) 47 (2018) 2306–2317; doi:10.1039/c7dt04558a

data_7045255
_publ_section_title
;
 The structures, water stabilities and photoluminescence properties of two
 types of iodocuprate(i)-based hybrids.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2306
_journal_page_last               2317
_journal_paper_doi               10.1039/c7dt04558a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'Cu4 I6, C14 H16 N2'
_chemical_formula_sum            'C14 H16 Cu4 I6 N2'
_chemical_formula_weight         1227.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-09-12 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                83.487(4)
_cell_angle_beta                 79.471(5)
_cell_angle_gamma                83.753(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8508(5)
_cell_length_b                   11.4226(5)
_cell_length_c                   12.8273(7)
_cell_measurement_reflns_used    4392
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8900
_cell_measurement_theta_min      3.5070
_cell_volume                     1261.60(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -52.00   43.00   1.0000    6.0550
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -77.0000  -90.0000 95

  2 omega  -11.00   83.00   1.0000    6.0550
omega____ theta____ kappa____ phi______ frames
    -       15.8569   77.0000   30.0000 94

  3 omega  -51.00   33.00   1.0000    6.0550
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -57.0000  150.0000 84

  4 omega  -25.00   22.00   1.0000    6.0550
omega____ theta____ kappa____ phi______ frames
    -      -16.9507  -99.0000 -180.0000 47

  5 omega  -25.00   22.00   1.0000    6.0550
omega____ theta____ kappa____ phi______ frames
    -      -16.9507  -99.0000   60.0000 47

  6 omega   35.00   88.00   1.0000    6.0550
omega____ theta____ kappa____ phi______ frames
    -       15.8569  178.0000  120.0000 53

  7 omega   -3.00   85.00   1.0000    6.0550
omega____ theta____ kappa____ phi______ frames
    -       15.8569   37.0000 -150.0000 88

  8 omega   -1.00   83.00   1.0000    6.0550
omega____ theta____ kappa____ phi______ frames
    -       15.8569   57.0000  -60.0000 84

  9 omega  -65.00  -40.00   1.0000    6.0550
omega____ theta____ kappa____ phi______ frames
    -      -16.9507  115.0000   13.6268 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0144433000
_diffrn_orient_matrix_UB_12      -0.0491274000
_diffrn_orient_matrix_UB_13      0.0383372000
_diffrn_orient_matrix_UB_21      0.0432206000
_diffrn_orient_matrix_UB_22      0.0227671000
_diffrn_orient_matrix_UB_23      0.0333087000
_diffrn_orient_matrix_UB_31      -0.0679858000
_diffrn_orient_matrix_UB_32      0.0317236000
_diffrn_orient_matrix_UB_33      0.0247653000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14360
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.497
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         3.078
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.232
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.163
_refine_diff_density_min         -1.525
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.00025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+1.9409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3494
_reflns_number_total             4689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04558a2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7045253--7045258.cif.'
_cod_original_cell_volume        1261.61(12)
_cod_database_code               7045255
_chemical_oxdiff_formula         'C H N Cu I'
_shelx_estimated_absorpt_t_max   'not measured'
_shelx_estimated_absorpt_t_min   'not measured'
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C)
;
_shelx_res_checksum              40033
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'