Crystal structure of orthorhombic {bis[(pyridin-2-yl)methyl](3,5,5,5-tetrachloropentyl)amine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}chloridocopper(II) perchlorate
Bussey, Katherine A.; Cavalier, Annie R.; Connell, Jennifer R.; Mraz, Margaret E.; Oshin, Kayode D.; Pintauer, Tomislav; Gray, Danielle L.; Parkin, Sean; Acta Crystallographica Section E 71 (2015) 847–851; doi:10.1107/S2056989015011792

data_2240872
_publ_section_title
;
 Crystal structure of orthorhombic
 {bis[(pyridin-2-yl)methyl](3,5,5,5-tetrachloropentyl)amine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}chloridocopper(II)
 perchlorate
;
_journal_coeditor_code           LH5771
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              847
_journal_page_last               851
_journal_paper_doi               10.1107/S2056989015011792
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu Cl (C17 H19 Cl4 N3)] Cl O4'
_chemical_formula_moiety         'C17 H19 Cl5 Cu N3 +, Cl O4 -'
_chemical_formula_sum            'C17 H19 Cl6 Cu N3 O4'
_chemical_formula_weight         605.59
_chemical_name_systematic
'{Bis[(pyridin-2-yl)methyl](1,1,1,3-tetrachloropentyl)amine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}chloridocopper(II) perchlorate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4845(13)
_cell_length_b                   10.6593(8)
_cell_length_c                   25.1030(18)
_cell_measurement_reflns_used    5135
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.24
_cell_volume                     4678.5(6)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT, XPREP and SADABS
(Bruker, 2014)
;
_computing_molecular_graphics
;
<i>CrystalMaker</i> (CrystalMaker, 1994)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014/7 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'profile data from \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  0.0814
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            51373
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.175
_diffrn_reflns_theta_min         1.997
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.716
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.394
_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     437
_refine_ls_number_reflns         6305
_refine_ls_number_restraints     647
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0376P)^2^+5.7335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                4147
_reflns_number_total             6305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5771sup1.cf
_cod_data_source_block           I
_cod_database_code               2240872
_shelx_estimated_absorpt_t_min   0.385
_shelx_estimated_absorpt_t_max   0.937
_shelx_hkl_checksum              6612
_shelx_res_checksum              81592
_cod_database_fobs_code 2240872