#------------------------------------------------------------------------------
#$Date: 2015-08-05 22:07:30 +0300 (Wed, 05 Aug 2015) $
#$Revision: 152847 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/41/4124139.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4124139
loop_
_publ_author_name
'Liu, Wei'
'Fang, Yang'
'Wei, George Z.'
'Teat, Simon J.'
'Xiong, Kecai'
'Hu, Zhichao'
'Lustig, William P.'
'Li, Jing'
_publ_section_title
;
 A Family of Highly Efficient CuI-Based Lighting Phosphors Prepared by a
 Systematic, Bottom-up Synthetic Approach.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9400
_journal_page_last               9408
_journal_paper_doi               10.1021/jacs.5b04840
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C10 H8 Cu I N2'
_chemical_formula_weight         346.62
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 111.784(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4898(13)
_cell_length_b                   9.7370(18)
_cell_length_c                   12.2051(18)
_cell_measurement_reflns_used    3492
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.70
_cell_measurement_theta_min      2.34
_cell_volume                     1047.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13708
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.318
_diffrn_reflns_theta_min         2.343
_exptl_absorpt_coefficient_mu    4.992
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.5976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_description       rod
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.144
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0332
_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/[σ²(Fo²)+(0.0283P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3171
_reflns_number_total             3842
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b04840_si_009.cif
_cod_data_source_block           WL9-13B
_cod_depositor_comments
'Adding full bibliography for 4124139--4124146.cif.'
_cod_database_code               4124139
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.586
_shelx_estimated_absorpt_t_max   0.825
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.43774(4) 0.12788(4) 0.98318(3) 0.01801(9) Uani 1 1 d . .
I1 I 0.34835(2) -0.06110(2) 0.80914(2) 0.01571(6) Uani 1 1 d . .
N1 N 0.5397(3) 0.2801(2) 0.9248(2) 0.0148(5) Uani 1 1 d . .
N2 N 0.7426(3) 0.3501(2) 0.5148(2) 0.0159(5) Uani 1 1 d . .
C1 C 0.6238(3) 0.3783(3) 0.9970(3) 0.0175(6) Uani 1 1 d . .
H1 H 0.6276 0.3815 1.0759 0.021 Uiso 1 1 calc R U
C2 C 0.7050(4) 0.4747(3) 0.9618(3) 0.0210(6) Uani 1 1 d . .
H2 H 0.7625 0.5430 1.0155 0.025 Uiso 1 1 calc R U
C3 C 0.7016(3) 0.4708(3) 0.8475(3) 0.0194(6) Uani 1 1 d . .
H3 H 0.7574 0.5358 0.8218 0.023 Uiso 1 1 calc R U
C4 C 0.6153(3) 0.3706(3) 0.7706(2) 0.0147(5) Uani 1 1 d . .
C5 C 0.5352(3) 0.2787(3) 0.8136(2) 0.0153(5) Uani 1 1 d . .
H5 H 0.4740 0.2113 0.7611 0.018 Uiso 1 1 calc R U
C6 C 0.6074(3) 0.3552(3) 0.6477(2) 0.0139(5) Uani 1 1 d . .
C7 C 0.4726(3) 0.3272(3) 0.5541(3) 0.0174(6) Uani 1 1 d . .
H7 H 0.3801 0.3184 0.5669 0.021 Uiso 1 1 calc R U
C8 C 0.4748(3) 0.3125(3) 0.4426(3) 0.0198(6) Uani 1 1 d . .
H8 H 0.3837 0.2936 0.3775 0.024 Uiso 1 1 calc R U
C9 C 0.6106(3) 0.3254(3) 0.4259(3) 0.0181(6) Uani 1 1 d . .
H9 H 0.6103 0.3165 0.3483 0.022 Uiso 1 1 calc R U
C10 C 0.7397(3) 0.3647(3) 0.6233(2) 0.0149(5) Uani 1 1 d . .
H10 H 0.8327 0.3825 0.6869 0.018 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 N2 124.91(9) . 4_566
N1 Cu1 I1 102.51(7) . 3_657
N2 Cu1 I1 105.64(7) 4_566 3_657
N1 Cu1 I1 105.78(7) . .
N2 Cu1 I1 100.28(7) 4_566 .
I1 Cu1 I1 119.126(17) 3_657 .
N1 Cu1 Cu1 118.85(7) . 3_657
N2 Cu1 Cu1 116.22(7) 4_566 3_657
I1 Cu1 Cu1 60.004(14) 3_657 3_657
I1 Cu1 Cu1 59.123(16) . 3_657
Cu1 I1 Cu1 60.873(18) 3_657 .
C5 N1 C1 117.3(2) . .
C5 N1 Cu1 120.35(19) . .
C1 N1 Cu1 122.09(19) . .
C9 N2 C10 117.5(2) . .
C9 N2 Cu1 120.53(19) . 4_665
C10 N2 Cu1 121.9(2) . 4_665
N1 C1 C2 122.9(3) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 119.2(3) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C2 C3 C4 119.2(3) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C5 117.5(3) . .
C3 C4 C6 123.4(2) . .
C5 C4 C6 119.1(3) . .
N1 C5 C4 123.8(3) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
C7 C6 C10 117.6(3) . .
C7 C6 C4 122.5(2) . .
C10 C6 C4 119.9(3) . .
C8 C7 C6 119.1(3) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C7 C8 C9 119.5(3) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
N2 C9 C8 122.7(3) . .
N2 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
N2 C10 C6 123.6(3) . .
N2 C10 H10 118.2 . .
C6 C10 H10 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.038(2) .
Cu1 N2 2.038(2) 4_566
Cu1 I1 2.6739(5) 3_657
Cu1 I1 2.6982(5) .
Cu1 Cu1 2.7215(9) 3_657
I1 Cu1 2.6739(5) 3_657
N1 C5 1.342(3) .
N1 C1 1.344(4) .
N2 C9 1.340(4) .
N2 C10 1.342(3) .
N2 Cu1 2.038(2) 4_665
C1 C2 1.380(4) .
C1 H1 0.9500 .
C2 C3 1.385(4) .
C2 H2 0.9500 .
C3 C4 1.390(4) .
C3 H3 0.9500 .
C4 C5 1.397(4) .
C4 C6 1.481(4) .
C5 H5 0.9500 .
C6 C7 1.390(4) .
C6 C10 1.397(4) .
C7 C8 1.377(4) .
C7 H7 0.9500 .
C8 C9 1.383(4) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 H10 0.9500 .
