Brightly phosphorescent tetranuclear copper(i) pyrazolates.
Dias, H. V. Rasika; Diyabalanage, Himashinie V. K.; Ghimire, Mukunda M.; Hudson, Joshua M.; Parasar, Devaborniny; Palehepitiya Gamage, Chammi S.; Li, Shan; Omary, Mohammad A.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14979–14983; doi:10.1039/c9dt03402a

data_7701253
_publ_section_title
;
 Brightly phosphorescent tetranuclear copper(i) pyrazolates.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14979
_journal_page_last               14983
_journal_paper_doi               10.1039/c9dt03402a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C36 H56 Br4 Cu4 N8'
_chemical_formula_sum            'C36 H56 Br4 Cu4 N8'
_chemical_formula_weight         1174.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2019-06-27 deposited with the CCDC.    2019-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.0932(8)
_cell_length_b                   21.3451(8)
_cell_length_c                   23.1709(9)
_cell_measurement_reflns_used    9194
_cell_measurement_temperature    276(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.34
_cell_volume                     9443.2(6)
_computing_cell_refinement       'SAINT V7.16B (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V7.16B (?, 2016)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      276.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68262
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.908
_exptl_absorpt_coefficient_mu    5.195
_exptl_absorpt_correction_T_max  0.7961
_exptl_absorpt_correction_T_min  0.575529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.1154 before and 0.0295 after correction.
The Ratio of minimum to maximum transmission is 0.5755.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flat
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8319
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+13.3169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5679
_reflns_number_total             8319
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03402a2.cif
_cod_data_source_block           dias344s
_cod_depositor_comments
'Adding full bibliography for 7701251--7701253.cif.'
_cod_database_code               7701253
_shelx_estimated_absorpt_t_max   0.796
_shelx_estimated_absorpt_t_min   0.381
_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. Restrained distances
 C22A-C23A \\sim C22B-C23B \\sim C22A-C24A \\sim C22B-C24B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C24B) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C22A) \\sim Ueq,
Uanis(C22B) \\sim Ueq, Uanis(C23B) \\sim Ueq, Uanis(C23A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.005
4. Others
 Sof(C22B)=Sof(H22B)=Sof(C24B)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C23B)=
 Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(C22A)=Sof(H22A)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C23A)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), C13(H13), C16(H16), C22A(H22A), C22B(H22B), C25(H25),
 C31(H31), C34(H34)
5.b Me refined with riding coordinates:
 C24A(H24A,H24B,H24C), C23A(H23A,H23B,H23C), C24B(H24D,H24E,H24F), C23B(H23D,
 H23E,H23F)
5.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_shelx_res_checksum              6554
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'