Crystal structure of bis(9-aminoacridin-10-ium) tetrachloridocuprate(II) monohydrate, C26H24Cl4CuN4O
Sikorski, Artur; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 641–642; doi:10.1515/ncrs-2017-0407

data_8106243
_publ_section_title
;
 Crystal structure of bis(9-aminoacridin-10-ium) tetrachloridocuprate(II)
 monohydrate, C26H24Cl4CuN4O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              641
_journal_page_last               642
_journal_paper_doi               10.1515/ncrs-2017-0407
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         '2(C13 H11 N2), Cl4 Cu, H2 O '
_chemical_formula_sum            'C26 H24 Cl4 Cu N4 O'
_chemical_formula_weight         613.83
_chemical_melting_point          516.7
_chemical_name_systematic
;
bis(9-aminoacidi-10-ium) tetrachlorocuprate(II) monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                101.981(8)
_cell_angle_beta                 106.586(8)
_cell_angle_gamma                113.856(9)
_cell_formula_units_Z            2
_cell_length_a                   9.967(1)
_cell_length_b                   11.853(1)
_cell_length_c                   13.370(2)
_cell_measurement_reflns_used    18871
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.998
_cell_measurement_theta_min      3.421
_cell_volume                     1287.0(3)
_computing_cell_refinement       'CrysAlis^Pro^, Ver. 32.15 [1]'
_computing_data_collection       'CrysAlis^Pro^, Ver. 32.15 [1]'
_computing_data_reduction        'CrysAlis^Pro^, Ver. 32.15 [1]'
_computing_molecular_graphics    'ORTEP-II [4]'
_computing_publication_material  'SHELXL-2017/1 [3]'
_computing_structure_refinement  'SHELXL-2017/1 [3]'
_computing_structure_solution    'SHELXT  [2]'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.4002
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Ruby CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18871
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.998
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.421
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Version 1.171.32.15 (Oxford Diffraction Ltd.,
2008)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       plate
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0363P)^2^+0.4284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4392
_reflns_number_total             5061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0407_suppl.cif
_cod_data_source_block           exp_AS030217
_cod_database_code               8106243
_shelx_res_checksum              75419
_shelx_hkl_checksum              89943