Crystal structure of hexakis(μ~2~-chloro)-μ~4~-oxo-tetrakis ((3,5-dimethylpyrazole)copper(II)) ethanol tetrasolvate, Cu~4~OCl~6~ (C~5~H~8~N~2~)~4~ · 4C~2~H~5~OH
Jaćimović, Željko K.; Leovać, Vukadin M.; Tomić, Zoran D.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 246–248; doi:

data_8102136
_publ_section_title
;
Crystal structure of hexakis(\m~2~-chloro)-\m~4~-oxo-tetrakis
((3,5-dimethylpyrazole)copper(II)) ethanol tetrasolvate, Cu~4~OCl~6~
(C~5~H~8~N~2~)~4~ &#x00B7; 4C~2~H~5~OH
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              246
_journal_page_last               248
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     'Cu4(O)(Cl)6(C5H8N2)4 &#x00B7; 4C2H5OH'
_chemical_formula_sum            'C28 H56 Cl6 Cu4 N8 O5'
_chemical_name_systematic
; 
hexakis(\m~2~-chloro)-\m~4~-oxo-tetrakis((3,5-dimethylpyrazole)copper(II)) 
ethanol tetrasolvate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.67(5)
_cell_angle_beta                 85.68(3)
_cell_angle_gamma                84.91(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8625(14)
_cell_length_b                   13.939(8)
_cell_length_c                   17.061(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2073.0(18)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_measured_fraction_theta_full 0.79
_diffrn_measured_fraction_theta_max 0.79
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            10110
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.434
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.747
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.795
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         9537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.795
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1938
_reflns_number_gt                3092
_reflns_number_total             9537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2024.cff
_cod_data_source_block           cunew_sq
_cod_original_cell_volume        2073.1(17)
_cod_database_code               8102136