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_7056798
_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            'C36 H32 Cl4 Cu3 Mn0.5 N12 O0'
_chemical_formula_weight         992.62
_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-2014/6
_audit_update_record
;
2017-12-06 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                112.226(3)
_cell_angle_beta                 102.317(2)
_cell_angle_gamma                98.889(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6842(3)
_cell_length_b                   12.3404(4)
_cell_length_c                   15.7885(3)
_cell_measurement_reflns_used    15421
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.4992
_cell_measurement_theta_min      2.9134
_cell_volume                     1988.00(11)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53005
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.567
_diffrn_reflns_theta_min         2.919
_exptl_absorpt_coefficient_mu    2.055
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       plate
_exptl_crystal_F_000             999
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_refine_diff_density_max         5.015
_refine_diff_density_min         -3.716
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         11473
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1281P)^2^+8.0464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2262
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8601
_reflns_number_total             11473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03919k2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7056795--7056798.cif.'
_cod_original_cell_volume        1988.00(10)
_cod_original_formula_sum        'C36 H32 Cl4 Cu3 Mn0.50 N12 O0'
_cod_database_code               7056798
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.887
_shelx_estimated_absorpt_t_min   0.628
_shelx_res_checksum              38704