Highly luminescent copper(i) halide complexes chelated with a tetradentate ligand (PNNP): synthesis, structure, photophysical properties and theoretical studies.
Jia, Ji-Hui; Chen, Xu-Lin; Liao, Jian-Zhen; Liang, Dong; Yang, Ming-Xue; Yu, Rongmin; Lu, Can-Zhong; Dalton transactions (Cambridge, England : 2003) 48 (2019) 1418–1426; doi:10.1039/c8dt03452d

data_7048393
_publ_section_title
;
 Highly luminescent copper(i) halide complexes chelated with a
 tetradentate ligand (PNNP): synthesis, structure, photophysical
 properties and theoretical studies.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1418
_journal_page_last               1426
_journal_paper_doi               10.1039/c8dt03452d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C48 H36 Br2 Cu2 N4 P2'
_chemical_formula_sum            'C48 H36 Br2 Cu2 N4 P2'
_chemical_formula_weight         1017.65
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-19 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                109.974(5)
_cell_angle_beta                 92.594(4)
_cell_angle_gamma                113.357(5)
_cell_formula_units_Z            2
_cell_length_a                   12.0271(5)
_cell_length_b                   13.1399(8)
_cell_length_c                   17.0209(8)
_cell_measurement_reflns_used    6916
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.3950
_cell_measurement_theta_min      3.8560
_cell_volume                     2269.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -32.00  14.00   1.00    1.00    --  -40.84  77.00 -30.00   46
  2  \w    -67.00  35.00   1.00    1.00    --  -40.84  38.00-150.00  102
  3  \w      0.00  64.00   1.00    1.00    --   40.84 -38.00-150.00   64
  4  \w     46.00  72.00   1.00    1.00    --   40.84 -99.00-180.00   26
  5  \w    114.00 139.00   1.00    1.00    --  108.54 -61.00 -60.00   25
  6  \w    113.00 139.00   1.00    1.00    --  108.54 -61.00-180.00   26
  7  \w     77.00 103.00   1.00    1.00    --  108.54 -95.00 -30.00   26
  8  \w     57.00 108.00   1.00    1.00    --  108.54 -95.00 -90.00   51
  9  \w     63.00 108.00   1.00    1.00    --  108.54 -95.00-180.00   45
 10  \w     44.00 100.00   1.00    1.00    --  108.54 -61.00 -60.00   56
 11  \w     35.00 135.00   1.00    1.00    --  108.54 -61.00  60.00  100
 12  \w     51.00  91.00   1.00    1.00    --   40.84-125.00  30.00   40
 13  \w     40.00 129.00   1.00    1.00    --  108.54 -45.00 150.00   89
 14  \w     83.00 177.00   1.00    1.00    --  108.54  54.00 141.00   94
 15  \w    153.00 178.00   1.00    1.00    --  108.54 125.00-120.00   25
 16  \w     28.00 171.00   1.00    1.00    --  108.54   0.00 -60.00  143
 17  \w     27.00  54.00   1.00    1.00    --  108.54 -95.00 -30.00   27
 18  \w     25.00 109.00   1.00    1.00    --  108.54 -95.00  60.00   84
 19  \w   -104.00 -17.00   1.00    1.00    --  -40.84 -38.00  30.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0375098000
_diffrn_orient_matrix_UB_12      -0.1115192000
_diffrn_orient_matrix_UB_13      0.0225335000
_diffrn_orient_matrix_UB_21      -0.0781631000
_diffrn_orient_matrix_UB_22      0.0439018000
_diffrn_orient_matrix_UB_23      0.0599814000
_diffrn_orient_matrix_UB_31      -0.1133289000
_diffrn_orient_matrix_UB_32      -0.0700498000
_diffrn_orient_matrix_UB_33      -0.0747929000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15791
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.431
_diffrn_reflns_theta_min         3.876
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0397P)^2^+2.5961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7433
_reflns_number_total             8948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03452d2.cif
_cod_data_source_block           complex1_sq
_cod_depositor_comments
'Adding full bibliography for 7048393--7048394.cif.'
_cod_database_code               7048393
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N P Cu Br '
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C53(H53), C8(H8), C45(H45), C18(H18), C30(H30), C48(H48), C49(H49),
 C9(H9), C15(H15), C25(H25), C27(H27), C39(H39), C44(H44), C42(H42), C40(H40),
 C58(H58), C55(H55), C41(H41), C43(H43), C16(H16), C17(H17), C31(H31), C50(H50),
  C35(H35), C21(H21), C24(H24), C29(H29), C52(H52), C34(H34), C51(H51),
 C22(H22), C57(H57), C23(H23), C56(H56), C28(H28)
;
_shelx_res_checksum              76781
_shelx_fab_checksum              8921
_platon_squeeze_void_probe_radius 1.20
_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 1.387
_oxdiff_exptl_absorpt_empirical_full_min 0.578