Crystal structure of bis(4-phenylpiperazin-1-ium) bis(2-(4-phenylpiperazin-1-yl)succinato-κ2O,O′)copper(II) tetrahydrate, C48H70CuN8O12, [C10H14N2]2[Cu(C14H17N2O4)2] ⋅ 4 H2O
Shin, Jiehye; Kang, Jaeun; Ok, Kang Min; Do, Junghwan; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 511–513; doi:10.1515/ncrs-2019-0706

data_8105156
_publ_section_title
;
 Crystal structure of bis(4-phenylpiperazin-1-ium)
 bis(2-(4-phenylpiperazin-1-yl)succinato-\k2O,O&#x2032;)copper(II)
 tetrahydrate, C48H70CuN8O12, [C10H14N2]2[Cu(C14H17N2O4)2] &#x22C5; 4 H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              511
_journal_page_last               513
_journal_paper_doi               10.1515/ncrs-2019-0706
_journal_volume                  235
_journal_year                    2020
_chemical_formula_sum            'C48 H70 Cu N8 O12'
_chemical_formula_weight         1014.66
_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                74.6080(10)
_cell_angle_beta                 78.4410(10)
_cell_angle_gamma                86.8200(10)
_cell_formula_units_Z            1
_cell_length_a                   9.48690(10)
_cell_length_b                   11.22130(10)
_cell_length_c                   12.08190(10)
_cell_measurement_reflns_used    583
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.070
_cell_measurement_theta_min      1.782
_cell_volume                     1214.90(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL [1]'
_computing_molecular_graphics    'DIAMOND 4.2.2 [4]'
_computing_publication_material  pubCIF
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018) [3]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990) [2]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19878
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.070
_diffrn_reflns_theta_min         1.782
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             539
_exptl_crystal_size_max          0.570
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         7895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0611P)^2^+0.2384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5851
_reflns_number_total             7895
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0706_suppl.cif
_cod_data_source_block           L
_cod_database_code               8105156
_shelx_estimated_absorpt_t_min   0.756
_shelx_estimated_absorpt_t_max   0.839