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#$Date: 2019-11-17 10:20:00 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229314 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/66/7046697.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7046697
loop_
_publ_author_name
'Spiegel, Michael T.'
'Hoogerbrugge, Amanda'
'Truksa, Shamus'
'Smith, Andrew G.'
'Shuford, Kevin L.'
'Klausmeyer, Kevin K.'
'Farmer, Patrick J.'
_publ_section_title
;
 Synthesis of first row transition metal selenomaltol complexes.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9030
_journal_page_last               9037
_journal_paper_doi               10.1039/c8dt01170b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C12 H10 Cu O4 Se2'
_chemical_formula_weight         439.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-03-13 deposited with the CCDC.
2018-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.9898(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4765(3)
_cell_length_b                   13.1079(5)
_cell_length_c                   6.9501(2)
_cell_measurement_reflns_used    5670
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.78
_cell_volume                     668.63(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6801
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.357
_diffrn_reflns_theta_min         2.775
_exptl_absorpt_coefficient_mu    7.081
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_description       block
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.083
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0199
_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/[σ²(Fo²)+(0.0197P)²+0.4825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1558
_reflns_number_total             1663
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01170b2.cif
_cod_data_source_block           pf37
_cod_depositor_comments
'Adding full bibliography for 7046695--7046698.cif.'
_cod_database_code               7046697
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.279
_shelx_estimated_absorpt_t_max   0.591
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Se1 Se 0.80611(3) 0.05250(2) 0.13325(3) 0.02913(8) Uani 1 1 d . . .
Cu1 Cu 0.5000 0.0000 0.0000 0.02384(9) Uani 1 2 d S . P
O1 O 0.42974(19) 0.14037(10) -0.0164(2) 0.0277(3) Uani 1 1 d . . .
C1 C 0.5528(3) 0.21165(14) 0.0388(3) 0.0221(3) Uani 1 1 d . . .
C5 C 0.5000(2) 0.31364(14) 0.0263(3) 0.0227(4) Uani 1 1 d . . .
O2 O 0.62332(18) 0.38905(10) 0.0771(2) 0.0270(3) Uani 1 1 d . . .
C4 C 0.7996(3) 0.36761(17) 0.1400(3) 0.0292(4) Uani 1 1 d . . .
H4 H 0.8838 0.4221 0.1716 0.035 Uiso 1 1 calc R U .
C3 C 0.8611(3) 0.27075(16) 0.1600(3) 0.0272(4) Uani 1 1 d . . .
H3 H 0.9870 0.2577 0.2060 0.033 Uiso 1 1 calc R U .
C2 C 0.7383(3) 0.18874(14) 0.1124(3) 0.0224(4) Uani 1 1 d . . .
C6 C 0.3119(3) 0.35084(15) -0.0421(3) 0.0289(4) Uani 1 1 d . . .
H6A H 0.2891 0.4093 0.0378 0.043 Uiso 1 1 calc R U .
H6B H 0.2254 0.2961 -0.0296 0.043 Uiso 1 1 calc R U .
H6C H 0.2964 0.3717 -0.1797 0.043 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 Se1 Cu1 91.12(6) . .
O1 Cu1 O1 180.0 3_655 .
O1 Cu1 Se1 88.74(4) 3_655 3_655
O1 Cu1 Se1 91.26(4) . 3_655
O1 Cu1 Se1 91.26(4) 3_655 .
O1 Cu1 Se1 88.74(4) . .
Se1 Cu1 Se1 180.0 3_655 .
C1 O1 Cu1 119.81(12) . .
O1 C1 C5 119.30(17) . .
O1 C1 C2 122.48(17) . .
C5 C1 C2 118.23(17) . .
O2 C5 C1 120.98(16) . .
O2 C5 C6 113.72(16) . .
C1 C5 C6 125.30(17) . .
C4 O2 C5 120.82(16) . .
O2 C4 C3 121.82(18) . .
C4 C3 C2 119.95(18) . .
C3 C2 C1 118.14(17) . .
C3 C2 Se1 124.01(14) . .
C1 C2 Se1 117.83(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 C2 1.8544(18) .
Se1 Cu1 2.4002(2) .
Cu1 O1 1.9108(13) 3_655
Cu1 O1 1.9108(13) .
Cu1 Se1 2.4002(2) 3_655
O1 C1 1.316(2) .
C1 C5 1.392(3) .
C1 C2 1.416(3) .
C5 O2 1.352(2) .
C5 C6 1.479(3) .
O2 C4 1.337(2) .
C4 C3 1.348(3) .
C3 C2 1.411(3) .
