Templated metalophilicity: synthesis of halometallic double salts directed by a dicopper(i) hydrazinyl-tetraimine nanocation
Zabierowski, Piotr; Hodorowicz, Maciej; Szklarzewicz, Janusz; New Journal of Chemistry 42 (2018) 817–; doi:10.1039/C7NJ03919K

data_7056797
_publ_section_title
;
 Templated metalophilicity: synthesis of halometallic double salts
 directed by a dicopper(i) hydrazinyl-tetraimine nanocation
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              817
_journal_paper_doi               10.1039/C7NJ03919K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C38 H38 Cl4 Cu2.5 La0.5 N12 O'
_chemical_formula_weight         1048.91
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-06 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                111.058(2)
_cell_angle_beta                 104.035(2)
_cell_angle_gamma                99.087(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8200(3)
_cell_length_b                   12.8808(3)
_cell_length_c                   15.6470(4)
_cell_measurement_reflns_used    14386
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.6595
_cell_measurement_theta_min      2.9277
_cell_volume                     2076.29(10)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.8(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29529
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.660
_diffrn_reflns_theta_min         2.928
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       plate
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_refine_diff_density_max         4.282
_refine_diff_density_min         -3.100
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         9780
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0595P)^2^+13.1959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8347
_reflns_number_total             9780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03919k2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7056795--7056798.cif.'
_cod_original_formula_sum        'C38 H38 Cl4 Cu2.50 La0.50 N12 O'
_cod_database_code               7056797
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.490
_shelx_estimated_absorpt_t_max   0.868
_shelx_res_checksum              57587