#------------------------------------------------------------------------------
#$Date: 2018-08-12 05:43:57 +0300 (Sun, 12 Aug 2018) $
#$Revision: 209613 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/25/7002530.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_7002530
loop_
_publ_author_name
'Pawar, Gajanan M.'
'Bantu, Bhasker'
'Weckesser, Jochen'
'Blechert, Siegfried'
'Wurst, Klaus'
'Buchmeiser, Michael R.'
_publ_section_title
;
 Ring-opening metathesis polymerization-derived, polymer-bound
 Cu-catalysts for click-chemistry and hydrosilylation reactions under
 micellar conditions
;
_journal_coden_ASTM              DTARAF
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              9043
_journal_page_last               9051
_journal_paper_doi               10.1039/b909180g
_journal_year                    2009
_chemical_formula_moiety         'C22 H28 Cl Cu N2'
_chemical_formula_sum            'C22 H28 Cl Cu N2'
_chemical_formula_weight         419.45
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.4627(5)
_cell_length_b                   8.9030(2)
_cell_length_c                   15.8730(3)
_cell_measurement_reflns_used    25513
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.0
_cell_volume                     4304.91(14)
_computing_data_collection       COLLECT
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18276
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+5.5529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                3253
_reflns_number_total             3761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B909180G.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7002530
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.125659(12) 0.20068(4) 0.25404(2) 0.04045(15) Uani 1 1 d . . .
Cl1 Cl 0.12340(3) 0.33937(13) 0.14703(6) 0.0686(3) Uani 1 1 d . . .
N1 N 0.10345(8) 0.1304(3) 0.42021(14) 0.0380(6) Uani 1 1 d . . .
N2 N 0.15444(7) -0.0318(3) 0.36577(13) 0.0346(5) Uani 1 1 d . . .
C1 C 0.12804(8) 0.0874(3) 0.35483(17) 0.0333(6) Uani 1 1 d . . .
C2 C 0.10583(12) 0.0647(4) 0.50564(19) 0.0526(8) Uani 1 1 d . . .
H2A H 0.0826 -0.0104 0.5126 0.063 Uiso 1 1 calc . . .
H2B H 0.1014 0.1435 0.5479 0.063 Uiso 1 1 calc . . .
C3 C 0.15018(13) -0.0081(4) 0.5184(2) 0.0558(9) Uani 1 1 d . . .
H3A H 0.1731 0.0691 0.5208 0.067 Uiso 1 1 calc . . .
H3B H 0.1505 -0.0637 0.5716 0.067 Uiso 1 1 calc . . .
C4 C 0.15888(11) -0.1136(3) 0.44591(18) 0.0435(7) Uani 1 1 d . . .
H4A H 0.1886 -0.1551 0.4507 0.052 Uiso 1 1 calc . . .
H4B H 0.1379 -0.1971 0.4475 0.052 Uiso 1 1 calc . . .
C5 C 0.07386(10) 0.2565(4) 0.40872(17) 0.0409(7) Uani 1 1 d . . .
C6 C 0.03088(11) 0.2272(4) 0.3842(2) 0.0542(9) Uani 1 1 d . . .
C7 C 0.00303(11) 0.3505(6) 0.3747(3) 0.0682(11) Uani 1 1 d . . .
H7 H -0.0261 0.3340 0.3572 0.082 Uiso 1 1 calc . . .
C8 C 0.01668(12) 0.4953(5) 0.3900(2) 0.0630(10) Uani 1 1 d . . .
C9 C 0.05921(12) 0.5180(4) 0.4158(2) 0.0561(9) Uani 1 1 d . . .
H9 H 0.0685 0.6164 0.4277 0.067 Uiso 1 1 calc . . .
C10 C 0.08895(10) 0.4010(4) 0.42478(19) 0.0453(7) Uani 1 1 d . . .
C11 C 0.17975(9) -0.0869(3) 0.29540(16) 0.0336(6) Uani 1 1 d . . .
C12 C 0.16041(10) -0.1888(3) 0.24007(18) 0.0389(7) Uani 1 1 d . . .
C13 C 0.18602(11) -0.2438(4) 0.17449(18) 0.0439(7) Uani 1 1 d . . .
H13 H 0.1736 -0.3127 0.1364 0.053 Uiso 1 1 calc . . .
C14 C 0.22914(11) -0.2005(4) 0.16362(19) 0.0454(8) Uani 1 1 d . . .
C15 C 0.24736(10) -0.1005(4) 0.2202(2) 0.0459(7) Uani 1 1 d . . .
H15 H 0.2767 -0.0706 0.2133 0.055 Uiso 1 1 calc . . .
C16 C 0.22328(9) -0.0430(3) 0.28730(18) 0.0377(6) Uani 1 1 d . . .
C61 C 0.01483(14) 0.0688(5) 0.3683(3) 0.0833(13) Uani 1 1 d . . .
H61A H -0.0156 0.0716 0.3506 0.125 Uiso 1 1 calc R . .
H61B H 0.0174 0.0104 0.4197 0.125 Uiso 1 1 calc R . .
H61C H 0.0325 0.0229 0.3245 0.125 Uiso 1 1 calc R . .
C81 C -0.01484(15) 0.6254(6) 0.3793(3) 0.0950(17) Uani 1 1 d . . .
H81A H -0.0358 0.6256 0.4254 0.143 Uiso 1 1 calc R . .
H81B H -0.0304 0.6149 0.3263 0.143 Uiso 1 1 calc R . .
H81C H 0.0014 0.7190 0.3794 0.143 Uiso 1 1 calc R . .
C101 C 0.13589(11) 0.4304(4) 0.4494(3) 0.0607(9) Uani 1 1 d . . .
H10A H 0.1373 0.5197 0.4843 0.091 Uiso 1 1 calc R . .
H10B H 0.1534 0.4453 0.3990 0.091 Uiso 1 1 calc R . .
H10C H 0.1472 0.3452 0.4807 0.091 Uiso 1 1 calc R . .
C121 C 0.11335(12) -0.2375(5) 0.2487(2) 0.0586(9) Uani 1 1 d . . .
H12A H 0.0942 -0.1574 0.2296 0.088 Uiso 1 1 calc R . .
H12B H 0.1071 -0.2598 0.3073 0.088 Uiso 1 1 calc R . .
H12C H 0.1084 -0.3265 0.2148 0.088 Uiso 1 1 calc R . .
C141 C 0.25609(14) -0.2618(5) 0.0909(2) 0.0654(10) Uani 1 1 d . . .
H14A H 0.2865 -0.2714 0.1082 0.098 Uiso 1 1 calc R . .
H14B H 0.2542 -0.1936 0.0434 0.098 Uiso 1 1 calc R . .
H14C H 0.2448 -0.3595 0.0747 0.098 Uiso 1 1 calc R . .
C161 C 0.24437(11) 0.0631(4) 0.3494(2) 0.0536(8) Uani 1 1 d . . .
H16A H 0.2487 0.0119 0.4027 0.080 Uiso 1 1 calc R . .
H16B H 0.2255 0.1495 0.3578 0.080 Uiso 1 1 calc R . .
H16C H 0.2725 0.0960 0.3277 0.080 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
_geom_angle_publ_flag
C1 Cu1 Cl1 176.20(9) . . ?
C1 N1 C5 118.2(2) . . ?
C1 N1 C2 124.8(2) . . ?
C5 N1 C2 116.9(2) . . ?
C1 N2 C11 119.2(2) . . ?
C1 N2 C4 123.9(2) . . ?
C11 N2 C4 116.9(2) . . ?
N1 C1 N2 117.5(2) . . ?
N1 C1 Cu1 118.8(2) . . ?
N2 C1 Cu1 123.61(19) . . ?
N1 C2 C3 109.6(2) . . ?
N1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C2 108.8(3) . . ?
C4 C3 H3A 109.9 . . ?
C2 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N2 C4 C3 109.6(2) . . ?
N2 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C10 C5 C6 122.4(3) . . ?
C10 C5 N1 119.2(3) . . ?
C6 C5 N1 118.3(3) . . ?
C5 C6 C7 117.1(4) . . ?
C5 C6 C61 121.7(3) . . ?
C7 C6 C61 121.2(3) . . ?
C8 C7 C6 122.3(3) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C9 C8 C7 118.4(3) . . ?
C9 C8 C81 121.2(4) . . ?
C7 C8 C81 120.3(4) . . ?
C8 C9 C10 122.4(4) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C5 117.4(3) . . ?
C9 C10 C101 121.1(3) . . ?
C5 C10 C101 121.5(3) . . ?
C16 C11 C12 121.9(3) . . ?
C16 C11 N2 119.1(2) . . ?
C12 C11 N2 118.9(2) . . ?
C13 C12 C11 117.7(3) . . ?
C13 C12 C121 120.1(3) . . ?
C11 C12 C121 122.2(3) . . ?
C14 C13 C12 121.9(3) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 118.8(3) . . ?
C13 C14 C141 120.6(3) . . ?
C15 C14 C141 120.6(3) . . ?
C14 C15 C16 121.5(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 118.1(3) . . ?
C11 C16 C161 121.5(3) . . ?
C15 C16 C161 120.4(3) . . ?
C6 C61 H61A 109.5 . . ?
C6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C8 C81 H81A 109.5 . . ?
C8 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C8 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C10 C101 H10A 109.5 . . ?
C10 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C10 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C12 C121 H12A 109.5 . . ?
C12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C14 C141 H14A 109.5 . . ?
C14 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C14 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C16 C161 H16A 109.5 . . ?
C16 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C16 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.892(3) . ?
Cu1 Cl1 2.1011(9) . ?
N1 C1 1.336(3) . ?
N1 C5 1.451(4) . ?
N1 C2 1.479(4) . ?
N2 C1 1.343(4) . ?
N2 C11 1.443(3) . ?
N2 C4 1.472(3) . ?
C2 C3 1.512(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.509(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C10 1.390(5) . ?
C5 C6 1.391(5) . ?
C6 C7 1.395(5) . ?
C6 C61 1.514(6) . ?
C7 C8 1.376(6) . ?
C7 H7 0.9400 . ?
C8 C9 1.373(5) . ?
C8 C81 1.514(5) . ?
C9 C10 1.388(4) . ?
C9 H9 0.9400 . ?
C10 C101 1.505(5) . ?
C11 C16 1.388(4) . ?
C11 C12 1.393(4) . ?
C12 C13 1.390(4) . ?
C12 C121 1.504(5) . ?
C13 C14 1.380(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.381(5) . ?
C14 C141 1.518(4) . ?
C15 C16 1.390(4) . ?
C15 H15 0.9400 . ?
C16 C161 1.509(4) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C101 H10C 0.9700 . ?
C121 H12A 0.9700 . ?
C121 H12B 0.9700 . ?
C121 H12C 0.9700 . ?
C141 H14A 0.9700 . ?
C141 H14B 0.9700 . ?
C141 H14C 0.9700 . ?
C161 H16A 0.9700 . ?
C161 H16B 0.9700 . ?
C161 H16C 0.9700 . ?
