#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:04:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179091 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305350.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_4305350
loop_
_publ_author_name
'Ningfeng Zhao'
'John C. Bullinger'
'Michael J. Van Stipdonk'
'Charlotte L. Stern'
'David M. Eichhorn'
_publ_contact_author_address
;
Department of Chemistry
Wichita State University
1845 Fairmount
Wichita, KS 67260-0051
;
_publ_contact_author_email       david.eichhorn@wichita.edu
_publ_contact_author_fax         316-978-3431
_publ_contact_author_name        'Eichhorn, David M.'
_publ_contact_author_phone       316-978-7367
_publ_section_title
;
Cyanoscorpionates: Synthesis and Crystallographic Characterization of
One-Dimensional Cu(I) Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5945
_journal_page_last               5950
_journal_paper_doi               10.1021/ic8003307
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C24 H31 B Cu N9'
_chemical_formula_weight         519.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 117.672(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.8861(10)
_cell_length_b                   14.6844(5)
_cell_length_c                   17.1846(6)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.35
_cell_measurement_theta_min      2.92
_cell_volume                     6008.6(4)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEX2'
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56568
_diffrn_reflns_theta_full        21.58
_diffrn_reflns_theta_max         21.58
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.9150
_exptl_absorpt_correction_T_min  0.7945
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0338
_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)+(0.0402P)²+10.5289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                2825
_reflns_number_total             3480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003307-file001_4.cif
_cod_data_source_block           pz0038_1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305350
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.09165(16) 0.9228(3) 0.1413(2) 0.0400(10) Uani 1 1 d . . .
H1A H 0.0718 0.9812 0.1258 0.048 Uiso 1 1 calc R . .
C1 C 0.02632(14) 0.8789(2) -0.0189(2) 0.0459(9) Uani 1 1 d . . .
H1 H 0.0071 0.9339 -0.0363 0.055 Uiso 1 1 calc R . .
C2 C 0.01680(13) 0.8038(2) -0.0715(2) 0.0417(9) Uani 1 1 d . . .
C3 C 0.05596(13) 0.7385(2) -0.0178(2) 0.0335(8) Uani 1 1 d . . .
C4 C -0.02623(16) 0.8011(2) -0.1603(3) 0.0547(10) Uani 1 1 d . . .
C5 C 0.06675(14) 0.6427(2) -0.0371(2) 0.0440(9) Uani 1 1 d . . .
C6 C 0.02440(19) 0.6142(3) -0.1290(3) 0.0880(16) Uani 1 1 d . . .
H6A H -0.0127 0.6170 -0.1343 0.132 Uiso 1 1 calc R . .
H6B H 0.0323 0.5531 -0.1398 0.132 Uiso 1 1 calc R . .
H6C H 0.0268 0.6546 -0.1710 0.132 Uiso 1 1 calc R . .
C7 C 0.12592(17) 0.6371(3) -0.0269(3) 0.0709(12) Uani 1 1 d . . .
H7A H 0.1287 0.6752 -0.0701 0.106 Uiso 1 1 calc R . .
H7B H 0.1342 0.5753 -0.0350 0.106 Uiso 1 1 calc R . .
H7C H 0.1523 0.6574 0.0308 0.106 Uiso 1 1 calc R . .
C8 C 0.06217(18) 0.5782(2) 0.0292(3) 0.0679(12) Uani 1 1 d . . .
H8A H 0.0891 0.5954 0.0876 0.102 Uiso 1 1 calc R . .
H8B H 0.0695 0.5169 0.0179 0.102 Uiso 1 1 calc R . .
H8C H 0.0250 0.5817 0.0237 0.102 Uiso 1 1 calc R . .
C9 C 0.07387(14) 0.9231(3) 0.2755(2) 0.0525(10) Uani 1 1 d . . .
H9 H 0.0628 0.9837 0.2721 0.063 Uiso 1 1 calc R . .
C10 C 0.08057(15) 0.8629(3) 0.3408(2) 0.0538(10) Uani 1 1 d . . .
C11 C 0.09716(13) 0.7800(3) 0.3183(2) 0.0441(9) Uani 1 1 d . . .
C12 C 0.07605(18) 0.8865(3) 0.4180(3) 0.0787(14) Uani 1 1 d . . .
C13 C 0.11000(16) 0.6893(3) 0.3642(2) 0.0586(11) Uani 1 1 d . . .
C14 C 0.17374(17) 0.6815(3) 0.4223(3) 0.0821(14) Uani 1 1 d . . .
H14A H 0.1924 0.6883 0.3867 0.123 Uiso 1 1 calc R . .
H14B H 0.1825 0.6230 0.4504 0.123 Uiso 1 1 calc R . .
H14C H 0.1861 0.7284 0.4663 0.123 Uiso 1 1 calc R . .
C15 C 0.0800(2) 0.6796(3) 0.4212(3) 0.0918(16) Uani 1 1 d . . .
H15A H 0.0941 0.7247 0.4669 0.138 Uiso 1 1 calc R . .
H15B H 0.0869 0.6200 0.4470 0.138 Uiso 1 1 calc R . .
H15C H 0.0404 0.6882 0.3854 0.138 Uiso 1 1 calc R . .
C16 C 0.08964(17) 0.6125(3) 0.2964(3) 0.0653(11) Uani 1 1 d . . .
H16A H 0.0499 0.6181 0.2597 0.098 Uiso 1 1 calc R . .
H16B H 0.0978 0.5548 0.3261 0.098 Uiso 1 1 calc R . .
H16C H 0.1085 0.6164 0.2609 0.098 Uiso 1 1 calc R . .
C17 C 0.18069(14) 1.0183(2) 0.1878(2) 0.0399(9) Uani 1 1 d . . .
H17 H 0.1640 1.0754 0.1787 0.048 Uiso 1 1 calc R . .
C18 C 0.23733(13) 1.0017(2) 0.2203(2) 0.0363(8) Uani 1 1 d . . .
C19 C 0.24258(13) 0.9057(2) 0.2212(2) 0.0349(8) Uani 1 1 d . . .
C20 C 0.27771(14) 1.0725(2) 0.2499(2) 0.0389(8) Uani 1 1 d . . .
C21 C 0.29411(13) 0.8470(2) 0.2468(2) 0.0450(9) Uani 1 1 d . . .
C22 C 0.34437(16) 0.9052(3) 0.2585(4) 0.0872(16) Uani 1 1 d . . .
H22A H 0.3340 0.9424 0.2073 0.131 Uiso 1 1 calc R . .
H22B H 0.3750 0.8662 0.2664 0.131 Uiso 1 1 calc R . .
H22C H 0.3556 0.9435 0.3092 0.131 Uiso 1 1 calc R . .
C23 C 0.30670(17) 0.7968(3) 0.3311(2) 0.0671(12) Uani 1 1 d . . .
H23A H 0.3164 0.8399 0.3780 0.101 Uiso 1 1 calc R . .
H23B H 0.3375 0.7557 0.3455 0.101 Uiso 1 1 calc R . .
H23C H 0.2741 0.7630 0.3233 0.101 Uiso 1 1 calc R . .
C24 C 0.28291(16) 0.7783(2) 0.1737(3) 0.0565(10) Uani 1 1 d . . .
H24A H 0.2511 0.7414 0.1641 0.085 Uiso 1 1 calc R . .
H24B H 0.3153 0.7401 0.1905 0.085 Uiso 1 1 calc R . .
H24C H 0.2754 0.8102 0.1206 0.085 Uiso 1 1 calc R . .
Cu1 Cu 0.149826(16) 0.74112(2) 0.18350(2) 0.03626(17) Uani 1 1 d . . .
N1 N 0.08609(10) 0.77357(16) 0.06257(16) 0.0327(6) Uani 1 1 d . . .
N2 N 0.06725(11) 0.86039(17) 0.06070(16) 0.0360(7) Uani 1 1 d . . .
N3 N -0.06231(16) 0.8034(3) -0.2309(2) 0.0791(11) Uani 1 1 d . . .
N4 N 0.10174(11) 0.79257(18) 0.24494(17) 0.0408(7) Uani 1 1 d . . .
N5 N 0.08581(10) 0.88049(18) 0.21810(17) 0.0391(7) Uani 1 1 d . . .
N6 N 0.07420(19) 0.9081(4) 0.4805(3) 0.1157(17) Uani 1 1 d . . .
N7 N 0.19203(11) 0.86864(16) 0.19336(16) 0.0339(7) Uani 1 1 d . . .
N8 N 0.15412(10) 0.93941(16) 0.17167(16) 0.0350(7) Uani 1 1 d . . .
N9 N 0.19299(12) 0.63452(19) 0.22558(18) 0.0401(7) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 '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'
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
N8 B1 N2 110.2(3) . . ?
N8 B1 N5 107.8(3) . . ?
N2 B1 N5 111.3(3) . . ?
N8 B1 H1A 109.1 . . ?
N2 B1 H1A 109.1 . . ?
N5 B1 H1A 109.1 . . ?
N2 C1 C2 109.1(3) . . ?
N2 C1 H1 125.5 . . ?
C2 C1 H1 125.5 . . ?
C1 C2 C3 105.2(3) . . ?
C1 C2 C4 122.6(3) . . ?
C3 C2 C4 132.2(3) . . ?
N1 C3 C2 108.9(3) . . ?
N1 C3 C5 120.1(3) . . ?
C2 C3 C5 130.9(3) . . ?
N3 C4 C2 176.0(4) . . ?
C3 C5 C6 111.1(3) . . ?
C3 C5 C7 108.9(3) . . ?
C6 C5 C7 110.2(3) . . ?
C3 C5 C8 108.9(3) . . ?
C6 C5 C8 108.9(3) . . ?
C7 C5 C8 108.8(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 C10 108.5(3) . . ?
N5 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
C9 C10 C11 105.8(3) . . ?
C9 C10 C12 124.5(4) . . ?
C11 C10 C12 129.5(4) . . ?
N4 C11 C10 108.6(3) . . ?
N4 C11 C13 121.2(3) . . ?
C10 C11 C13 130.3(3) . . ?
N6 C12 C10 177.1(6) . . ?
C11 C13 C16 109.9(3) . . ?
C11 C13 C14 108.8(3) . . ?
C16 C13 C14 109.7(4) . . ?
C11 C13 C15 110.8(3) . . ?
C16 C13 C15 108.1(3) . . ?
C14 C13 C15 109.6(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N8 C17 C18 108.6(3) . . ?
N8 C17 H17 125.7 . . ?
C18 C17 H17 125.7 . . ?
C17 C18 C19 105.4(3) . . ?
C17 C18 C20 122.3(3) . . ?
C19 C18 C20 132.1(3) . . ?
N7 C19 C18 108.9(3) . . ?
N7 C19 C21 121.1(3) . . ?
C18 C19 C21 130.0(3) . . ?
N9 C20 C18 174.1(3) 4 . ?
C19 C21 C23 108.8(3) . . ?
C19 C21 C24 109.4(3) . . ?
C23 C21 C24 109.6(3) . . ?
C19 C21 C22 110.7(3) . . ?
C23 C21 C22 110.7(3) . . ?
C24 C21 C22 107.5(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N9 Cu1 N1 131.39(11) . . ?
N9 Cu1 N4 120.51(11) . . ?
N1 Cu1 N4 90.34(10) . . ?
N9 Cu1 N7 118.97(11) . . ?
N1 Cu1 N7 92.27(10) . . ?
N4 Cu1 N7 94.06(10) . . ?
C3 N1 N2 107.2(2) . . ?
C3 N1 Cu1 141.2(2) . . ?
N2 N1 Cu1 111.60(18) . . ?
C1 N2 N1 109.7(2) . . ?
C1 N2 B1 127.7(3) . . ?
N1 N2 B1 122.6(2) . . ?
C11 N4 N5 107.2(3) . . ?
C11 N4 Cu1 139.0(2) . . ?
N5 N4 Cu1 109.31(19) . . ?
C9 N5 N4 109.9(3) . . ?
C9 N5 B1 127.3(3) . . ?
N4 N5 B1 122.1(3) . . ?
C19 N7 N8 107.0(2) . . ?
C19 N7 Cu1 142.8(2) . . ?
N8 N7 Cu1 109.70(18) . . ?
C17 N8 N7 110.1(2) . . ?
C17 N8 B1 127.8(3) . . ?
N7 N8 B1 121.9(2) . . ?
C20 N9 Cu1 175.0(3) 4_545 . ?
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
B1 N8 1.529(5) . ?
B1 N2 1.531(4) . ?
B1 N5 1.532(5) . ?
B1 H1A 0.9800 . ?
C1 N2 1.326(4) . ?
C1 C2 1.373(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.407(4) . ?
C2 C4 1.425(5) . ?
C3 N1 1.338(4) . ?
C3 C5 1.504(4) . ?
C4 N3 1.149(4) . ?
C5 C6 1.514(5) . ?
C5 C7 1.519(5) . ?
C5 C8 1.530(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N5 1.328(4) . ?
C9 C10 1.372(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.410(5) . ?
C10 C12 1.431(6) . ?
C11 N4 1.336(4) . ?
C11 C13 1.504(5) . ?
C12 N6 1.143(5) . ?
C13 C16 1.528(5) . ?
C13 C14 1.536(5) . ?
C13 C15 1.537(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N8 1.320(4) . ?
C17 C18 1.378(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.416(4) . ?
C18 C20 1.416(5) . ?
C19 N7 1.330(4) . ?
C19 C21 1.513(4) . ?
C20 N9 1.149(4) 4 ?
C21 C23 1.518(5) . ?
C21 C24 1.529(5) . ?
C21 C22 1.531(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
Cu1 N9 1.882(3) . ?
Cu1 N1 2.043(2) . ?
Cu1 N4 2.151(3) . ?
Cu1 N7 2.155(3) . ?
N1 N2 1.367(3) . ?
N4 N5 1.371(4) . ?
N7 N8 1.380(3) . ?
N9 C20 1.149(4) 4_545 ?
