Structural studies of (prop-2-en-1-yl)bis[(pyridin-2-yl)methylidene]amine hetero-scorpionate copper complexes
Bussey, Katherine A.; Cavalier, Annie R.; Connell, Jennifer R.; Mraz, Margaret E.; Oshin, Kayode D.; Pintauer, Tomislav; Oliver, Allen G.; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615010335

data_2019976
_publ_section_title
;
 Structural studies of (prop-2-en-1-yl)bis[(pyridin-2-yl)methylidene]amine
 hetero-scorpionate copper complexes
;
_journal_coeditor_code           SK3587
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615010335
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu2 Cl2 (C15 H17 N3)2] (C24 H20 B)2'
_chemical_formula_moiety         'C30 H34 Cl2 Cu2 N6 2+, 2(C24 H20 B -)'
_chemical_formula_sum            'C78 H74 B2 Cl2 Cu2 N6'
_chemical_formula_weight         1315.05
_chemical_name_systematic
'Di-\m-chlorido-bis({(prop-2-en-1-yl)bis[pyridin-2-yl)methylidene]amine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}copper(II)) bis(tetraphenylborate)'
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.4850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3914(2)
_cell_length_b                   12.2672(3)
_cell_length_c                   26.0083(6)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.7415
_cell_measurement_theta_min      2.5655
_cell_volume                     3314.25(13)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\f and \w 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  0.0286
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            42327
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.776
_diffrn_reflns_theta_min         1.566
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.8529
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.518
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.213
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0480P)^2^+1.3734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                6006
_reflns_number_total             7079
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3587sup1.cif
_cod_data_source_block           5
_cod_database_code               2019976
_shelx_estimated_absorpt_t_min   0.691
_shelx_estimated_absorpt_t_max   0.853
_shelx_hkl_checksum              45488
_shelx_res_checksum              6665
_cod_database_fobs_code 2019976