Crystal structure of catena-poly[(μ2-1-(4-(1H-pyrazol-1-yl)phenyl)ethan-1-one-κ2 N:O)-bis(1,1,1-trifluoro-4-oxo-4-(thiophen-2-yl)but-2-en-2-olato-κ2 O,O′)copper(II)], C27H18CuF6N2O5S2
Sun, Hong; Wang, Gao-Feng; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 969–971; doi:10.1515/ncrs-2017-0352

data_8106366
_publ_section_title
;
 Crystal structure of
 catena-poly[(\m2-1-(4-(1H-pyrazol-1-yl)phenyl)ethan-1-one-\k2
 N:O)-bis(1,1,1-trifluoro-4-oxo-4-(thiophen-2-yl)but-2-en-2-olato-\k2
 O,O&#x2032;)copper(II)], C27H18CuF6N2O5S2
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              969
_journal_page_last               971
_journal_paper_doi               10.1515/ncrs-2017-0352
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C27 H18 Cu F6 N2 O5 S2'
_chemical_formula_weight         692.09
_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   geom
_cell_angle_alpha                90.430(4)
_cell_angle_beta                 100.711(5)
_cell_angle_gamma                110.753(5)
_cell_formula_units_Z            2
_cell_length_a                   9.3162(5)
_cell_length_b                   10.1290(6)
_cell_length_c                   16.4352(9)
_cell_measurement_reflns_used    3707
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6980
_cell_measurement_theta_min      3.7430
_cell_volume                     1420.44(15)
_computing_cell_refinement       'CrysAlis^Pro^ [10]'
_computing_data_collection       'CrysAlis^Pro^ [10]'
_computing_data_reduction        'CrysAlis^Pro^ [10]'
_computing_molecular_graphics    'Diamond 3.2i [12]'
_computing_publication_material  'SHELXL-2014 [11]'
_computing_structure_refinement  'SHELXL-2014 [11]'
_computing_structure_solution    'SHELXS-2014 [11]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10139
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         3.001
_diffrn_source                   '(Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.8333
_exptl_absorpt_correction_T_min  0.7678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0758P)^2^+1.5897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1617
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3987
_reflns_number_total             5187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0352_suppl.cif
_cod_data_source_block           WGF-767
_cod_original_cell_volume        1420.45(14)
_cod_database_code               8106366
_shelx_estimated_absorpt_t_min   0.768
_shelx_estimated_absorpt_t_max   0.833
_shelxl_version_number           2014-3
_shelx_res_checksum              16351
_shelx_hkl_checksum              35718