Anion-templated assembly of multinuclear copper(ii)–triazole complexes
Gopalakrishnan, Mohan; Krittametaporn, Nuttaporn; Yoshinari, Nobuto; Konno, Takumi; Sangtrirutnugul, Preeyanuch; New Journal of Chemistry 44 (2020) 13764–13770; doi:10.1039/D0NJ02832K

data_7059817
_publ_section_title
;
 Anion-templated assembly of multinuclear copper(ii)--triazole complexes
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13764
_journal_page_last               13770
_journal_paper_doi               10.1039/D0NJ02832K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety
'C126 H102 Cu6 F6 N24 O6 Si, 2(F6 Si), [6(C H4 O)]'
_chemical_formula_sum            'C126 H102 Cu6 F18 N24 O6 Si3'
_chemical_formula_weight         2855.82
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-07-15 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   23.36997(13)
_cell_length_b                   23.36997(13)
_cell_length_c                   23.36997(13)
_cell_measurement_reflns_used    24998
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.8580
_cell_measurement_theta_min      1.5180
_cell_volume                     12763.64(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.60a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9185
_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      0.00 180.00   1.00    1.00    --    0.00   0.00   0.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0098926000
_diffrn_orient_matrix_UB_12      0.0145596000
_diffrn_orient_matrix_UB_13      0.0006841000
_diffrn_orient_matrix_UB_21      -0.0027752000
_diffrn_orient_matrix_UB_22      0.0010677000
_diffrn_orient_matrix_UB_23      0.0173450000
_diffrn_orient_matrix_UB_31      0.0143034000
_diffrn_orient_matrix_UB_32      -0.0098531000
_diffrn_orient_matrix_UB_33      0.0029079000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4115
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_sigmaI/netI    0.1509
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            170809
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        14.9032
_diffrn_reflns_theta_max         21.8689
_diffrn_reflns_theta_min         1.5135
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.60a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       block
_exptl_crystal_F_000             5808
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         12174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0361P)^2^+8.4560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9215
_reflns_number_total             12174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj02832k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 7059816--7059817.cif.

 Adding full bibliography for 7059816--7059817.cif.
;
_cod_database_code               7059817
_shelx_shelxl_version_number     2018/1
_cell_oxdiff_length_a            23.3659(4)
_cell_oxdiff_length_b            23.3639(5)
_cell_oxdiff_length_c            23.3802(5)
_cell_oxdiff_angle_alpha         89.9679(18)
_cell_oxdiff_angle_beta          90.0414(16)
_cell_oxdiff_angle_gamma         90.0254(16)
_cell_oxdiff_volume              12763.6(5)
_cell_oxdiff_measurement_reflns_used 24998
_oxdiff_exptl_absorpt_empirical_full_min 0.874
_oxdiff_exptl_absorpt_empirical_full_max 1.207
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_theta     14.90
_reflns_odcompleteness_iscentric 1
_shelx_res_checksum              45921
_shelx_fab_checksum              96877