Structure of 1-benzhydryl-4-(2-benzoylethyl)piperazinium tetrachlorocuprate(II) hydrate
Macíček, J.; Tcholakova, J.; Parvanova, M.; Acta Crystallographica Section C 49 (1993) 788–790; doi:10.1107/S0108270192012058

data_2001811
_publ_contact_author
;
     Dr Josef Mac\'i\<cek
     Bulgarian Academy of Sciences
     Institute of Applied Mineralogy
     Rakovski str. 92
     1000 Sofia
     Bulgaria
;
_publ_section_title
;
 Structure of 1-benzhydryl-4-(2-benzoylethyl)piperazinium
 tetrachlorocuprate(II) hydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              788
_journal_page_last               790
_journal_paper_doi               10.1107/S0108270192012058
_journal_volume                  49
_journal_year                    1993
_chemical_formula_analytical     'C26 H32 Cl4 Cu N2 O2'
_chemical_formula_moiety         'C26 H30 N2 O 2+, Cu Cl4 2-, H2 O'
_chemical_formula_structural
;
'(C6 H5)2 (C H) (C4 H10 N2) (C H2)2 (C O) (C6 H5) (Cu Cl4) (H2 O)
;
_chemical_formula_sum            'C26 H32 Cl4 Cu N2 O2'
_chemical_formula_weight         609.90
_chemical_melting_point          162
_chemical_name_systematic
;1-Benzhydryl-4-(2-benzoylethyl)piperazonium Tetrachlorocuprate(II)
 Monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SDP/PDP (Enraf-Nonius, 1985)'
_audit_creation_method
'from SDP files using KAPPA (Mac\'i\<cek, 1992. Unpublished)'
_cell_angle_alpha                71.200(10)
_cell_angle_beta                 89.850(10)
_cell_angle_gamma                77.740(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8800(10)
_cell_length_b                   10.5940(10)
_cell_length_c                   16.387(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      19.62
_cell_measurement_theta_min      17.96
_cell_volume                     1422.5(3)
_computing_cell_refinement
'reduced cell by BLAF (Mac\'ivcek & Yordanov, 1992)'
_computing_data_collection       'CAD4 (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP/PDP ; BAYES (Blessing, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Mac\'ivcek, 1992; unpublished)'
_computing_structure_refinement  SDP/PDP
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'Continuous \w/2\q scan profiles'
_diffrn_radiation_monochromator  'graphite (perpendicular mode)'
_diffrn_radiation_source         '2kW fine focus Philips tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5369
_diffrn_reflns_reduction_process
'F~obs~ = ( I~raw~/LP )^1/2^, where LP = Lorentz-polarization correction'
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.16
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       'approximately prismatic'
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.77
_refine_diff_density_min         -1.22
_refine_ls_goodness_of_fit_all   2.727
_refine_ls_goodness_of_fit_obs   3.089
_refine_ls_hydrogen_treatment
; H atoms positioned geometrically  and
not refined (C-H, N-H = 0.95 \%A)
;
_refine_ls_matrix_type           full
_refine_ls_number_constraints    120
_refine_ls_number_parameters     323
_refine_ls_number_reflns         3475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.139
_refine_ls_R_factor_obs          0.098
_refine_ls_shift/esd_max         0.014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
1/[k~i~\s^2^(F)+(0.001F)^2^];  k~i~ = [10.0,\s(I)/(0.01,F^2^)~max~]~max~
for I < 3\s(I), otherwise k~i~ = 1
;
_refine_ls_wR_factor_all         0.084
_refine_ls_wR_factor_obs         0.076
_reflns_number_observed          3475
_reflns_number_total             5013
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            mu1015.cif
_cod_data_source_block           mu1015a
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-08
;
_cod_database_code               2001811