#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:33:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180267 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/53/7115356.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_7115356
loop_
_publ_author_name
'Tian Wen'
'De-Xiang Zhang'
'Hai-Xia Zhang'
'Hua-Bin Zhang'
'Jian Zhang'
'Dong-Sheng Li'
_publ_section_title
;
 Redox-active Cu(I) boron imidazolate framework for mechanochromic and
 catalytic applications
;
_journal_name_full               Chem.Commun.
_journal_page_first              8754
_journal_paper_doi               10.1039/C4cc02057J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C27 H28 B Cu N6'
_chemical_formula_weight         510.90
_chemical_name_systematic
;
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_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                 104.040(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.7069(6)
_cell_length_b                   9.4597(3)
_cell_length_c                   28.7537(9)
_cell_measurement_reflns_used    5783
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.8615
_cell_measurement_theta_min      3.1655
_cell_volume                     5464.0(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11148
_diffrn_reflns_theta_full        74.29
_diffrn_reflns_theta_max         74.29
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  0.6861
_exptl_absorpt_correction_T_min  0.6194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0555P)²+2.7671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                4446
_reflns_number_total             5422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc02057j2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               7115356
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y, -z'
3 'x+1/2, y+1/2, z+1/2'
4 '-x+1, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, -y, z'
7 '-x+1/2, -y+1/2, -z+1/2'
8 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.589341(14) 0.98509(3) 0.398496(10) 0.02031(10) Uani 1 1 d .
N4 N 0.67888(8) 0.9802(2) 0.39133(6) 0.0213(4) Uani 1 1 d .
N2 N 0.78239(8) 1.0596(2) 0.39525(6) 0.0204(4) Uani 1 1 d .
N12 N 0.39665(8) 0.86490(19) 0.38379(6) 0.0193(4) Uani 1 1 d .
C27 C 0.57367(12) 1.5255(3) 0.48406(9) 0.0319(5) Uani 1 1 d .
C3 C 0.72399(10) 1.0788(2) 0.40750(7) 0.0224(4) Uani 1 1 d .
H3 H 0.7162 1.1551 0.4258 0.027 Uiso 1 1 calc R
N21 N 0.63437(8) 1.17673(19) 0.53815(6) 0.0211(4) Uani 1 1 d .
N14 N 0.49687(8) 0.9384(2) 0.37591(6) 0.0209(4) Uani 1 1 d .
C13 C 0.45520(10) 0.9282(2) 0.40428(7) 0.0204(4) Uani 1 1 d .
H13 H 0.4654 0.9616 0.4356 0.024 Uiso 1 1 calc R
N23 N 0.59644(9) 1.0973(2) 0.46237(6) 0.0236(4) Uani 1 1 d .
C20 C 0.40096(9) 0.8307(2) 0.33753(7) 0.0180(4) Uani 1 1 d .
C26 C 0.54767(13) 1.4742(3) 0.43677(9) 0.0336(5) Uani 1 1 d .
C29 C 0.60656(11) 1.2920(2) 0.51035(8) 0.0246(4) Uani 1 1 d .
C5 C 0.70985(10) 0.8871(2) 0.36640(7) 0.0212(4) Uani 1 1 d .
C8 C 0.79376(13) 0.7334(3) 0.32379(11) 0.0389(6) Uani 1 1 d .
C22 C 0.62684(10) 1.0673(2) 0.50713(7) 0.0219(4) Uani 1 1 d .
H22 H 0.6421 0.9769 0.5167 0.026 Uiso 1 1 calc R
C16 C 0.48220(10) 0.8562(2) 0.29017(7) 0.0224(4) Uani 1 1 d .
H16 H 0.5234 0.8877 0.2869 0.027 Uiso 1 1 calc R
C10 C 0.77459(10) 0.9347(2) 0.36911(7) 0.0218(4) Uani 1 1 d .
C15 C 0.46299(9) 0.8773(2) 0.33275(7) 0.0190(4) Uani 1 1 d .
C19 C 0.35696(10) 0.7599(2) 0.30022(7) 0.0202(4) Uani 1 1 d .
H19 H 0.3158 0.7288 0.3037 0.024 Uiso 1 1 calc R
C17 C 0.43879(10) 0.7873(2) 0.25273(7) 0.0229(4) Uani 1 1 d .
C18 C 0.37630(10) 0.7374(2) 0.25810(7) 0.0225(4) Uani 1 1 d .
C28 C 0.60193(12) 1.4346(3) 0.52117(8) 0.0289(5) Uani 1 1 d .
H28 H 0.6173 1.4677 0.5524 0.035 Uiso 1 1 calc R
C32 C 0.33052(12) 0.6592(3) 0.21732(8) 0.0293(5) Uani 1 1 d .
H32A H 0.3531 0.5779 0.2090 0.044 Uiso 1 1 calc R
H32B H 0.3179 0.7205 0.1900 0.044 Uiso 1 1 calc R
H32C H 0.2914 0.6293 0.2270 0.044 Uiso 1 1 calc R
C24 C 0.58280(11) 1.2409(3) 0.46359(8) 0.0255(5) Uani 1 1 d .
C9 C 0.81702(11) 0.8560(3) 0.34769(9) 0.0302(5) Uani 1 1 d .
H9 H 0.8603 0.8864 0.3496 0.036 Uiso 1 1 calc R
C25 C 0.55205(12) 1.3319(3) 0.42662(8) 0.0315(5) Uani 1 1 d .
H25 H 0.5348 1.2976 0.3958 0.038 Uiso 1 1 calc R
C33 C 0.45769(12) 0.7678(3) 0.20547(8) 0.0338(5) Uani 1 1 d .
H33A H 0.4256 0.8143 0.1805 0.051 Uiso 1 1 calc R
H33B H 0.4586 0.6687 0.1983 0.051 Uiso 1 1 calc R
H33C H 0.5009 0.8079 0.2076 0.051 Uiso 1 1 calc R
C6 C 0.68557(11) 0.7645(3) 0.34142(8) 0.0287(5) Uani 1 1 d .
H6 H 0.6421 0.7350 0.3392 0.034 Uiso 1 1 calc R
B11 B 0.33881(11) 0.8264(3) 0.40725(8) 0.0208(5) Uani 1 1 d .
H11 H 0.3207 0.7335 0.3959 0.025 Uiso 1 1 calc R
C30 C 0.57019(14) 1.6818(3) 0.49456(10) 0.0387(6) Uani 1 1 d .
H30A H 0.5917 1.7345 0.4741 0.058 Uiso 1 1 calc R
H30B H 0.5922 1.6996 0.5275 0.058 Uiso 1 1 calc R
H30C H 0.5245 1.7104 0.4888 0.058 Uiso 1 1 calc R
C7 C 0.72716(13) 0.6870(3) 0.31985(10) 0.0369(6) Uani 1 1 d .
C31 C 0.51544(15) 1.5752(3) 0.39699(9) 0.0432(7) Uani 1 1 d .
H31A H 0.4772 1.6182 0.4045 0.065 Uiso 1 1 calc R
H31B H 0.5019 1.5241 0.3674 0.065 Uiso 1 1 calc R
H31C H 0.5468 1.6472 0.3939 0.065 Uiso 1 1 calc R
C34 C 0.83916(16) 0.6468(3) 0.30075(14) 0.0608(10) Uani 1 1 d .
H34A H 0.8804 0.6961 0.3036 0.091 Uiso 1 1 calc R
H34B H 0.8181 0.6323 0.2675 0.091 Uiso 1 1 calc R
H34C H 0.8477 0.5569 0.3166 0.091 Uiso 1 1 calc R
C35 C 0.70272(16) 0.5532(3) 0.29314(13) 0.0543(8) Uani 1 1 d .
H35A H 0.7083 0.5597 0.2610 0.081 Uiso 1 1 calc R
H35B H 0.6565 0.5400 0.2922 0.081 Uiso 1 1 calc R
H35C H 0.7278 0.4744 0.3091 0.081 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 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N4 Cu1 N14 150.58(8) . .
N4 Cu1 N23 104.04(7) . .
N14 Cu1 N23 105.38(7) . .
C3 N4 Cu1 124.41(14) . .
C3 N4 C5 104.70(17) . .
C5 N4 Cu1 130.70(14) . .
C3 N2 C10 105.16(17) . .
C3 N2 B11 121.14(18) . 6_675
C10 N2 B11 133.47(17) . 6_675
C13 N12 C20 105.11(16) . .
C13 N12 B11 128.21(17) . .
C20 N12 B11 126.50(17) . .
C26 C27 C30 119.9(2) . .
C28 C27 C26 121.1(2) . .
C28 C27 C30 119.0(2) . .
N4 C3 N2 114.46(19) . .
C29 N21 B11 126.88(18) . 5_676
C22 N21 C29 104.81(17) . .
C22 N21 B11 128.06(19) . 5_676
C13 N14 Cu1 123.60(14) . .
C13 N14 C15 104.77(16) . .
C15 N14 Cu1 129.94(14) . .
N14 C13 N12 114.37(18) . .
C22 N23 Cu1 131.44(16) . .
C22 N23 C24 103.73(18) . .
C24 N23 Cu1 123.07(14) . .
N12 C20 C15 107.09(17) . .
N12 C20 C19 131.56(18) . .
C15 C20 C19 121.32(18) . .
C27 C26 C31 120.2(2) . .
C25 C26 C27 120.3(2) . .
C25 C26 C31 119.5(2) . .
N21 C29 C28 132.2(2) . .
N21 C29 C24 106.3(2) . .
C28 C29 C24 121.4(2) . .
N4 C5 C10 108.93(19) . .
N4 C5 C6 129.87(19) . .
C6 C5 C10 121.2(2) . .
C9 C8 C7 121.0(2) . .
C9 C8 C34 119.7(2) . .
C7 C8 C34 119.3(2) . .
N23 C22 N21 115.5(2) . .
C17 C16 C15 118.76(19) . .
N2 C10 C5 106.74(18) . .
N2 C10 C9 133.3(2) . .
C5 C10 C9 119.9(2) . .
N14 C15 C20 108.65(17) . .
C16 C15 N14 130.83(19) . .
C16 C15 C20 120.51(19) . .
C18 C19 C20 118.22(19) . .
C16 C17 C18 120.53(19) . .
C16 C17 C33 119.6(2) . .
C18 C17 C33 119.8(2) . .
C19 C18 C17 120.65(19) . .
C19 C18 C32 119.7(2) . .
C17 C18 C32 119.67(19) . .
C27 C28 C29 117.9(2) . .
N23 C24 C29 109.59(19) . .
N23 C24 C25 129.9(2) . .
C25 C24 C29 120.5(2) . .
C8 C9 C10 119.1(2) . .
C26 C25 C24 118.7(2) . .
C7 C6 C5 119.0(2) . .
N12 B11 N2 110.83(17) . 6_575
N21 B11 N2 107.74(17) 5_676 6_575
N21 B11 N12 108.86(16) 5_676 .
C8 C7 C35 120.0(2) . .
C6 C7 C8 119.7(2) . .
C6 C7 C35 120.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.9150(17) .
Cu1 N14 1.9183(17) .
Cu1 N23 2.0953(18) .
N4 C3 1.322(3) .
N4 C5 1.387(3) .
N2 C3 1.351(3) .
N2 C10 1.389(3) .
N2 B11 1.565(3) 6_675
N12 C13 1.352(3) .
N12 C20 1.393(2) .
N12 B11 1.554(3) .
C27 C26 1.421(4) .
C27 C28 1.385(3) .
C27 C30 1.514(4) .
N21 C29 1.391(3) .
N21 C22 1.351(3) .
N21 B11 1.533(3) 5_676
N14 C13 1.327(3) .
N14 C15 1.394(2) .
N23 C22 1.319(3) .
N23 C24 1.389(3) .
C20 C15 1.396(3) .
C20 C19 1.398(3) .
C26 C25 1.386(4) .
C26 C31 1.515(3) .
C29 C28 1.393(3) .
C29 C24 1.401(3) .
C5 C10 1.398(3) .
C5 C6 1.393(3) .
C8 C9 1.374(4) .
C8 C7 1.425(3) .
C8 C34 1.516(3) .
C16 C15 1.391(3) .
C16 C17 1.386(3) .
C10 C9 1.403(3) .
C19 C18 1.381(3) .
C17 C18 1.420(3) .
C17 C33 1.514(3) .
C18 C32 1.511(3) .
C24 C25 1.396(3) .
C6 C7 1.386(3) .
B11 N2 1.565(3) 6_575
B11 N21 1.533(3) 5_676
C7 C35 1.503(4) .
