Planar copper and nickel triangles with a guanidine-derived ligand
Matsumoto, Takuto; Sato, Yamato; Shiga, Takuya; Oshio, Hiroki; Inorganic Chemistry Frontiers 2 (2015) 725–; doi:10.1039/C5QI00085H

data_4348925
_publ_section_title
;
 Planar copper and nickel triangles with a guanidine-derived ligand
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              725
_journal_paper_doi               10.1039/C5QI00085H
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C28 H21 Cl3 Cu3 N15 O2', 'Cl', 'O3'
_chemical_formula_sum            'C28 H31 Cl4 Cu3 N15 O5'
_chemical_formula_weight         990.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-28 deposited with the CCDC.
2015-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.167(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.665(3)
_cell_length_b                   6.7814(15)
_cell_length_c                   48.532(11)
_cell_measurement_reflns_used    3383
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.7675
_cell_measurement_theta_min      2.5245
_cell_volume                     3829.0(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_av_unetI/netI     0.1252
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            19936
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.629
_diffrn_reflns_theta_min         0.841
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_T_max  0.9613
_exptl_absorpt_correction_T_min  0.6916
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.245
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7165
_refine_ls_number_restraints     534
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1407P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2248
_refine_ls_wR_factor_ref         0.2438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4935
_reflns_number_total             7165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5qi00085h2.cif
_cod_data_source_block           '[Cu3]'
_cod_original_cell_volume        3828.8(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4348925
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2013-4
_shelx_res_checksum              32949
_shelx_hkl_checksum              16898