#------------------------------------------------------------------------------
#$Date: 2021-07-14 02:43:03 +0300 (Wed, 14 Jul 2021) $
#$Revision: 267517 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/05/8000511.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_8000511
loop_
_publ_author_name
'Peng, Hui'
'Wang, Xinxin'
'Tian, Ye'
'Dong, Tiantian'
'Xiao, Yonghao'
'Huang, Tao'
'Guo, Yongchang'
'Wang, Jianping'
'Zou, Bingsuo'
_publ_section_title
;
 Water-Stable Zero-Dimensional (C4H9)4NCuCl2 Single Crystal with Highly
 Efficient Broadband Green Emission
;
_journal_name_full               'The Journal of Physical Chemistry Letters'
_journal_page_first              6639
_journal_page_last               6647
_journal_paper_doi               10.1021/acs.jpclett.1c01794
_journal_year                    2021
_chemical_formula_moiety         'Cl2 Cu, C16 H36 N'
_chemical_formula_sum            'C16 H36 Cl2 Cu N'
_chemical_formula_weight         376.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.691(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0039(3)
_cell_length_b                   9.7799(2)
_cell_length_c                   15.7239(4)
_cell_measurement_reflns_used    11327
_cell_measurement_temperature    170.01(10)
_cell_measurement_theta_max      30.8430
_cell_measurement_theta_min      2.5750
_cell_volume                     1997.51(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -52.00 -26.00   0.50    3.00    --    5.00  45.00 150.00   52
  2  ω     35.00  62.00   0.50    3.00    --    5.00  45.00  90.00   54
  3  ω    -36.00 -10.00   0.50    3.00    --    5.00  45.00  90.00   52
  4  ω     57.00  83.00   0.50    3.00    --    5.00  45.00  60.00   52
  5  ω     41.00  66.00   0.50    3.00    --    5.00  45.00  30.00   50
  6  ω     -5.00  62.00   0.50    3.00    --  -11.60  45.00   0.00  134
  7  ω   -101.00  74.00   0.50    3.00    --  -11.60  45.00  90.00  350
  8  ω   -101.00  77.00   0.50    3.00    --  -11.60  45.00 150.00  356
  9  ω     17.00  43.00   0.50    3.00    --  -11.60  45.00 -14.74   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0340317000
_diffrn_orient_matrix_UB_12      0.0503554000
_diffrn_orient_matrix_UB_13      -0.0175551000
_diffrn_orient_matrix_UB_21      0.0339214000
_diffrn_orient_matrix_UB_22      0.0521741000
_diffrn_orient_matrix_UB_23      0.0154078000
_diffrn_orient_matrix_UB_31      0.0259157000
_diffrn_orient_matrix_UB_32      -0.0019447000
_diffrn_orient_matrix_UB_33      -0.0386565000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16296
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.995
_diffrn_reflns_theta_min         2.594
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0223
_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/[σ²(Fo²)+(0.0339P)²+0.7593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2576
_reflns_number_total             2768
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz1c01794_si_002.cif
_cod_data_source_block           mx8896a
_cod_database_code               8000511
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNCuCl
_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.
;
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.289
_oxdiff_exptl_absorpt_empirical_full_min 0.810
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.250000 0.750000 0.500000 0.03629(7) Uani 1 2 d S T P . .
Cl1 Cl 0.23367(3) 0.57046(3) 0.42732(2) 0.04929(9) Uani 1 1 d . . . . .
N1 N 0.500000 0.65212(10) 0.750000 0.01885(18) Uani 1 2 d S T P . .
C1 C 0.48628(7) 0.74528(8) 0.82585(6) 0.02104(16) Uani 1 1 d . . . . .
H1A H 0.546501 0.803520 0.832476 0.025 Uiso 1 1 calc R . . . .
H1B H 0.427510 0.804065 0.813014 0.025 Uiso 1 1 calc R . . . .
C2 C 0.47056(7) 0.67515(9) 0.91027(6) 0.02569(18) Uani 1 1 d . . . . .
H2A H 0.534431 0.633050 0.931073 0.031 Uiso 1 1 calc R . . . .
H2B H 0.418962 0.603998 0.902749 0.031 Uiso 1 1 calc R . . . .
C3 C 0.43574(9) 0.78011(11) 0.97454(6) 0.0331(2) Uani 1 1 d . . . . .
H3A H 0.489119 0.848509 0.983737 0.040 Uiso 1 1 calc R . . . .
H3B H 0.374289 0.825876 0.951698 0.040 Uiso 1 1 calc R . . . .
C4 C 0.41307(11) 0.71381(14) 1.05910(7) 0.0421(3) Uani 1 1 d . . . . .
H4A H 0.361314 0.644677 1.049999 0.063 Uiso 1 1 calc GR . . . .
H4B H 0.388800 0.781964 1.097253 0.063 Uiso 1 1 calc GR . . . .
H4C H 0.474796 0.672935 1.083431 0.063 Uiso 1 1 calc GR . . . .
C5 C 0.40721(6) 0.55948(9) 0.73507(6) 0.02165(16) Uani 1 1 d . . . . .
H5A H 0.414854 0.509862 0.682323 0.026 Uiso 1 1 calc R . . . .
H5B H 0.406820 0.492843 0.780745 0.026 Uiso 1 1 calc R . . . .
C6 C 0.30421(6) 0.63241(9) 0.73021(6) 0.02403(17) Uani 1 1 d . . . . .
H6A H 0.308970 0.713839 0.695399 0.029 Uiso 1 1 calc R . . . .
H6B H 0.286389 0.660380 0.786846 0.029 Uiso 1 1 calc R . . . .
C7 C 0.22070(7) 0.53871(10) 0.69204(7) 0.02881(19) Uani 1 1 d . . . . .
H7A H 0.238445 0.511463 0.635256 0.035 Uiso 1 1 calc R . . . .
H7B H 0.216730 0.456828 0.726543 0.035 Uiso 1 1 calc R . . . .
C8 C 0.11715(7) 0.60918(13) 0.68753(8) 0.0395(2) Uani 1 1 d . . . . .
H8A H 0.066851 0.550086 0.660082 0.059 Uiso 1 1 calc GR . . . .
H8B H 0.121799 0.692403 0.655567 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.097031 0.629805 0.744079 0.059 Uiso 1 1 calc GR . . . .
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
Cl1 Cu1 Cl1 180.0 7_566 . ?
C1 N1 C1 106.23(9) 2_656 . ?
C1 N1 C5 111.01(5) . 2_656 ?
C1 N1 C5 110.96(5) . . ?
C1 N1 C5 111.01(5) 2_656 . ?
C1 N1 C5 110.96(5) 2_656 2_656 ?
C5 N1 C5 106.73(9) . 2_656 ?
C2 C1 N1 116.23(7) . . ?
C1 C2 C3 109.41(8) . . ?
C4 C3 C2 111.62(9) . . ?
C6 C5 N1 114.89(7) . . ?
C5 C6 C7 110.41(7) . . ?
C8 C7 C6 111.19(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.1004(3) 7_566 ?
Cu1 Cl1 2.1004(3) . ?
N1 C1 1.5179(10) 2_656 ?
N1 C1 1.5179(10) . ?
N1 C5 1.5184(10) . ?
N1 C5 1.5184(10) 2_656 ?
C1 C2 1.5165(12) . ?
C2 C3 1.5241(13) . ?
C3 C4 1.5204(15) . ?
C5 C6 1.5162(12) . ?
C6 C7 1.5225(12) . ?
C7 C8 1.5113(14) . ?
