#------------------------------------------------------------------------------
#$Date: 2025-08-21 13:21:36 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/14/7011492.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_7011492
loop_
_publ_author_name
'Beeby, Andrew'
'Burton-Pye, Benjamin P.'
'Faulkner, Stephen'
'Motson, Graham R.'
'Jeffery, John C.'
'McCleverty, Jon A.'
'Ward, Michael D.'
_publ_section_title
;
 Synthesis and near-IR luminescence properties of neodymium(iii) and
 ytterbium(iii) complexes with poly(pyrazolyl)borate ligands
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1923
_journal_paper_doi               10.1039/b200519k
_journal_year                    2002
_chemical_formula_sum            'C28 H29 B N11 Nd O7'
_chemical_formula_weight         786.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.062(2)
_cell_angle_beta                 95.236(2)
_cell_angle_gamma                105.849(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4274(11)
_cell_length_b                   13.4278(14)
_cell_length_c                   14.5271(15)
_cell_measurement_temperature    173(2)
_cell_volume                     1754.6(3)
_computing_cell_refinement       'SAINT (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        'SAINT (Siemens, 1995b)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD Diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            15113
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.7485
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'Pale purple'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Block
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.513
_refine_diff_density_min         -2.506
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0543
_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)+(0.1133P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                5386
_reflns_number_total             6170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b200519k.txt
_cod_data_source_block           squeeze
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_sg_symbol_H-M      P-1
_cod_database_code               7011492
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Nd1 Nd 0.78946(3) 0.85212(2) 0.66718(2) 0.02452(14) Uani 1 1 d . . .
B1 B 0.5143(6) 0.8266(6) 0.8180(5) 0.0287(13) Uani 1 1 d . . .
H1 H 0.4415 0.8188 0.8575 0.034 Uiso 1 1 calc R . .
N1 N 1.0233(5) 0.7801(4) 0.7158(4) 0.0324(11) Uani 1 1 d . . .
O2 O 1.1117(4) 0.7396(4) 0.7299(3) 0.0405(10) Uani 1 1 d . . .
O3 O 1.0229(4) 0.8229(3) 0.6514(3) 0.0320(9) Uani 1 1 d . . .
O4 O 0.9274(4) 0.7792(3) 0.7635(3) 0.0318(9) Uani 1 1 d . . .
N5 N 0.7238(5) 0.8033(4) 0.4451(4) 0.0335(11) Uani 1 1 d . . .
O6 O 0.8462(4) 0.8354(3) 0.4946(3) 0.0332(9) Uani 1 1 d . . .
O7 O 0.6295(4) 0.7803(3) 0.4912(3) 0.0345(9) Uani 1 1 d . . .
O8 O 0.6965(6) 0.7940(5) 0.3581(4) 0.0578(14) Uani 1 1 d . . .
N11 N 0.5813(5) 0.9165(4) 0.6998(4) 0.0270(10) Uani 1 1 d . . .
N12 N 0.4824(4) 0.8835(4) 0.7475(4) 0.0285(10) Uani 1 1 d . . .
C13 C 0.3903(6) 0.9372(5) 0.7469(4) 0.0344(13) Uani 1 1 d . . .
H13A H 0.3117 0.9285 0.7753 0.041 Uiso 1 1 calc R . .
C14 C 0.4289(6) 1.0064(5) 0.6984(5) 0.0355(13) Uani 1 1 d . . .
H14A H 0.3833 1.0535 0.6853 0.043 Uiso 1 1 calc R . .
C15 C 0.5507(5) 0.9919(5) 0.6728(4) 0.0277(12) Uani 1 1 d . . .
N21 N 0.7670(5) 1.0287(4) 0.6259(4) 0.0286(10) Uani 1 1 d . . .
C22 C 0.6489(6) 1.0517(5) 0.6282(4) 0.0302(12) Uani 1 1 d . . .
C23 C 0.6216(7) 1.1274(6) 0.5933(5) 0.0394(14) Uani 1 1 d . . .
H23A H 0.5377 1.1422 0.5965 0.047 Uiso 1 1 calc R . .
C24 C 0.7185(8) 1.1811(6) 0.5536(6) 0.0511(18) Uani 1 1 d . . .
H24A H 0.7018 1.2331 0.5286 0.061 Uiso 1 1 calc R . .
C25 C 0.8403(7) 1.1584(6) 0.5506(6) 0.0435(15) Uani 1 1 d . . .
H25A H 0.9084 1.1938 0.5233 0.052 Uiso 1 1 calc R . .
C26 C 0.8599(6) 1.0836(5) 0.5880(5) 0.0346(13) Uani 1 1 d . . .
H26A H 0.9443 1.0694 0.5872 0.042 Uiso 1 1 calc R . .
N31 N 0.6096(5) 0.6981(4) 0.6877(4) 0.0281(10) Uani 1 1 d . . .
N32 N 0.5251(5) 0.7092(4) 0.7548(4) 0.0296(10) Uani 1 1 d . . .
C33 C 0.4668(6) 0.6090(5) 0.7568(5) 0.0361(13) Uani 1 1 d . . .
H33A H 0.4064 0.5963 0.7994 0.043 Uiso 1 1 calc R . .
C34 C 0.5084(6) 0.5259(5) 0.6868(5) 0.0392(14) Uani 1 1 d . . .
H34A H 0.4815 0.4462 0.6701 0.047 Uiso 1 1 calc R . .
C35 C 0.5987(6) 0.5864(5) 0.6464(4) 0.0303(12) Uani 1 1 d . . .
N41 N 0.7638(4) 0.6301(4) 0.5524(3) 0.0279(10) Uani 1 1 d . . .
C42 C 0.6777(6) 0.5471(5) 0.5699(4) 0.0287(12) Uani 1 1 d . . .
C43 C 0.6639(6) 0.4307(5) 0.5167(5) 0.0328(13) Uani 1 1 d . . .
H43A H 0.6010 0.3740 0.5294 0.039 Uiso 1 1 calc R . .
C44 C 0.7412(6) 0.3993(5) 0.4470(5) 0.0388(14) Uani 1 1 d . . .
H44A H 0.7334 0.3209 0.4115 0.047 Uiso 1 1 calc R . .
C45 C 0.8313(6) 0.4827(5) 0.4282(5) 0.0364(13) Uani 1 1 d . . .
H45A H 0.8862 0.4627 0.3798 0.044 Uiso 1 1 calc R . .
C46 C 0.8391(6) 0.5969(5) 0.4824(5) 0.0319(12) Uani 1 1 d . . .
H46A H 0.9003 0.6542 0.4694 0.038 Uiso 1 1 calc R . .
N51 N 0.7656(5) 0.9343(4) 0.8540(4) 0.0293(10) Uani 1 1 d . . .
N52 N 0.6532(5) 0.9093(4) 0.8922(4) 0.0309(10) Uani 1 1 d . . .
C53 C 0.6788(6) 0.9860(6) 0.9923(5) 0.0376(14) Uani 1 1 d . . .
H53A H 0.6167 0.9865 1.0363 0.045 Uiso 1 1 calc R . .
C54 C 0.8087(6) 1.0622(5) 1.0191(4) 0.0372(14) Uani 1 1 d . . .
H54A H 0.8546 1.1251 1.0839 0.045 Uiso 1 1 calc R . .
C55 C 0.8588(6) 1.0272(5) 0.9305(4) 0.0309(12) Uani 1 1 d . . .
N61 N 0.9967(5) 1.0368(4) 0.8088(4) 0.0308(10) Uani 1 1 d . . .
C62 C 0.9901(6) 1.0800(5) 0.9088(4) 0.0302(12) Uani 1 1 d . . .
C63 C 1.0966(6) 1.1700(5) 0.9867(5) 0.0398(14) Uani 1 1 d . . .
H63A H 1.0880 1.1992 1.0560 0.048 Uiso 1 1 calc R . .
C64 C 1.2141(7) 1.2151(6) 0.9604(5) 0.0460(16) Uani 1 1 d . . .
H64A H 1.2891 1.2756 1.0120 0.055 Uiso 1 1 calc R . .
C65 C 1.2240(7) 1.1730(6) 0.8592(6) 0.0435(16) Uani 1 1 d . . .
H65A H 1.3045 1.2044 0.8400 0.052 Uiso 1 1 calc R . .
C66 C 1.1149(6) 1.0848(5) 0.7873(5) 0.0364(13) Uani 1 1 d . . .
H66A H 1.1226 1.0554 0.7177 0.044 Uiso 1 1 calc R . .
C100 C 0.136(3) 0.3880(14) 0.7969(15) 0.199(11) Uani 1 1 d . . .
H10A H 0.0727 0.3152 0.7425 0.298 Uiso 1 1 calc R . .
H10B H 0.1743 0.3743 0.8530 0.298 Uiso 1 1 calc R . .
H10C H 0.2096 0.4207 0.7692 0.298 Uiso 1 1 calc R . .
C101 C 0.054(4) 0.476(3) 0.839(3) 0.31(2) Uani 1 1 d . . .
H10I H -0.0095 0.4572 0.8812 0.367 Uiso 1 1 calc R . .
H10J H 0.0109 0.4938 0.7869 0.367 Uiso 1 1 calc R . .
O100 O 0.212(5) 0.572(3) 0.908(4) 0.57(4) Uani 1 1 d . . .
C102 C 0.223(6) 0.702(3) 0.999(4) 0.46(4) Uani 1 1 d . . .
H10G H 0.2279 0.7565 0.9680 0.553 Uiso 1 1 calc R . .
H10H H 0.1418 0.6954 1.0291 0.553 Uiso 1 1 calc R . .
C103 C 0.341(3) 0.741(3) 1.0740(18) 0.29(2) Uani 1 1 d . . .
H10D H 0.3501 0.8161 1.1280 0.436 Uiso 1 1 calc R . .
H10E H 0.4212 0.7477 1.0433 0.436 Uiso 1 1 calc R . .
H10F H 0.3356 0.6861 1.1038 0.436 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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
N31 Nd1 O4 76.43(13) . . ?
N31 Nd1 N11 71.36(14) . . ?
O4 Nd1 N11 131.32(13) . . ?
N31 Nd1 N51 72.34(15) . . ?
O4 Nd1 N51 72.39(13) . . ?
N11 Nd1 N51 63.67(14) . . ?
N31 Nd1 O6 124.08(14) . . ?
O4 Nd1 O6 115.16(12) . . ?
N11 Nd1 O6 113.01(14) . . ?
N51 Nd1 O6 162.46(15) . . ?
N31 Nd1 O7 84.93(14) . . ?
O4 Nd1 O7 139.70(13) . . ?
N11 Nd1 O7 72.33(14) . . ?
N51 Nd1 O7 134.84(14) . . ?
O6 Nd1 O7 49.80(13) . . ?
N31 Nd1 O3 116.35(13) . . ?
O4 Nd1 O3 50.07(13) . . ?
N11 Nd1 O3 170.53(13) . . ?
N51 Nd1 O3 112.27(14) . . ?
O6 Nd1 O3 68.05(13) . . ?
O7 Nd1 O3 112.75(13) . . ?
N31 Nd1 N61 130.27(15) . . ?
O4 Nd1 N61 72.67(13) . . ?
N11 Nd1 N61 102.11(14) . . ?
N51 Nd1 N61 61.71(15) . . ?
O6 Nd1 N61 104.21(14) . . ?
O7 Nd1 N61 141.72(13) . . ?
O3 Nd1 N61 68.84(13) . . ?
N31 Nd1 N41 61.91(14) . . ?
O4 Nd1 N41 68.26(13) . . ?
N11 Nd1 N41 122.12(14) . . ?
N51 Nd1 N41 124.69(15) . . ?
O6 Nd1 N41 72.31(13) . . ?
O7 Nd1 N41 71.45(13) . . ?
O3 Nd1 N41 67.34(13) . . ?
N61 Nd1 N41 133.71(13) . . ?
N31 Nd1 N21 130.07(14) . . ?
O4 Nd1 N21 148.58(13) . . ?
N11 Nd1 N21 61.01(14) . . ?
N51 Nd1 N21 97.74(14) . . ?
O6 Nd1 N21 67.39(13) . . ?
O7 Nd1 N21 67.80(13) . . ?
O3 Nd1 N21 112.66(13) . . ?
N61 Nd1 N21 76.40(14) . . ?
N41 Nd1 N21 135.10(14) . . ?
N32 B1 N52 110.1(5) . . ?
N32 B1 N12 110.8(5) . . ?
N52 B1 N12 105.6(4) . . ?
O2 N1 O4 121.3(5) . . ?
O2 N1 O3 121.5(5) . . ?
O4 N1 O3 117.2(4) . . ?
N1 O3 Nd1 95.0(3) . . ?
N1 O4 Nd1 97.4(3) . . ?
O8 N5 O6 122.6(5) . . ?
O8 N5 O7 121.0(5) . . ?
O6 N5 O7 116.5(5) . . ?
N5 O6 Nd1 96.9(3) . . ?
N5 O7 Nd1 96.2(3) . . ?
C15 N11 N12 106.2(4) . . ?
C15 N11 Nd1 124.9(4) . . ?
N12 N11 Nd1 128.9(3) . . ?
C13 N12 N11 109.5(5) . . ?
C13 N12 B1 129.7(5) . . ?
N11 N12 B1 117.7(4) . . ?
N12 C13 C14 108.7(5) . . ?
C13 C14 C15 104.1(5) . . ?
N11 C15 C14 111.4(5) . . ?
N11 C15 C22 118.2(5) . . ?
C14 C15 C22 130.3(5) . . ?
C26 N21 C22 117.1(5) . . ?
C26 N21 Nd1 123.0(4) . . ?
C22 N21 Nd1 119.1(4) . . ?
N21 C22 C23 122.6(5) . . ?
N21 C22 C15 115.5(5) . . ?
C23 C22 C15 121.8(5) . . ?
C22 C23 C24 118.7(6) . . ?
C23 C24 C25 119.3(6) . . ?
C26 C25 C24 118.2(6) . . ?
N21 C26 C25 124.0(6) . . ?
C35 N31 N32 105.7(4) . . ?
C35 N31 Nd1 123.9(4) . . ?
N32 N31 Nd1 129.2(3) . . ?
C33 N32 N31 110.4(5) . . ?
C33 N32 B1 129.5(5) . . ?
N31 N32 B1 120.1(4) . . ?
N32 C33 C34 109.0(5) . . ?
C33 C34 C35 104.0(5) . . ?
N31 C35 C34 110.9(5) . . ?
N31 C35 C42 118.6(5) . . ?
C34 C35 C42 130.5(5) . . ?
C42 N41 C46 117.2(5) . . ?
C42 N41 Nd1 118.8(3) . . ?
C46 N41 Nd1 123.8(4) . . ?
N41 C42 C43 122.0(5) . . ?
N41 C42 C35 115.6(5) . . ?
C43 C42 C35 122.4(5) . . ?
C44 C43 C42 119.7(6) . . ?
C43 C44 C45 119.5(5) . . ?
C44 C45 C46 118.1(6) . . ?
N41 C46 C45 123.4(6) . . ?
C55 N51 N52 106.2(4) . . ?
C55 N51 Nd1 124.1(4) . . ?
N52 N51 Nd1 128.7(3) . . ?
N51 N52 C53 109.3(5) . . ?
N51 N52 B1 119.7(4) . . ?
C53 N52 B1 129.0(5) . . ?
N52 C53 C54 108.7(5) . . ?
C53 C54 C55 104.7(5) . . ?
N51 C55 C54 111.0(5) . . ?
N51 C55 C62 118.4(5) . . ?
C54 C55 C62 130.4(6) . . ?
C66 N61 C62 116.2(5) . . ?
C66 N61 Nd1 123.5(4) . . ?
C62 N61 Nd1 120.0(4) . . ?
N61 C62 C63 123.2(5) . . ?
N61 C62 C55 115.3(5) . . ?
C63 C62 C55 121.5(5) . . ?
C64 C63 C62 118.0(6) . . ?
C63 C64 C65 120.2(6) . . ?
C66 C65 C64 118.2(6) . . ?
N61 C66 C65 124.1(6) . . ?
C100 C101 O100 84(2) . . ?
C102 O100 C101 118(3) . . ?
C103 C102 O100 108(3) . . ?
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
Nd1 N31 2.520(5) . ?
Nd1 O4 2.541(4) . ?
Nd1 N11 2.563(4) . ?
Nd1 N51 2.564(5) . ?
Nd1 O6 2.567(4) . ?
Nd1 O7 2.581(4) . ?
Nd1 O3 2.586(4) . ?
Nd1 N61 2.705(5) . ?
Nd1 N41 2.707(4) . ?
Nd1 N21 2.726(5) . ?
B1 N32 1.524(8) . ?
B1 N52 1.547(8) . ?
B1 N12 1.560(8) . ?
N1 O2 1.230(6) . ?
N1 O4 1.267(6) . ?
N1 O3 1.275(6) . ?
N5 O8 1.218(6) . ?
N5 O6 1.273(6) . ?
N5 O7 1.276(6) . ?
N11 C15 1.322(7) . ?
N11 N12 1.364(6) . ?
N12 C13 1.351(7) . ?
C13 C14 1.371(9) . ?
C14 C15 1.398(8) . ?
C15 C22 1.481(8) . ?
N21 C26 1.345(7) . ?
N21 C22 1.349(7) . ?
C22 C23 1.381(8) . ?
C23 C24 1.382(10) . ?
C24 C25 1.386(10) . ?
C25 C26 1.366(9) . ?
N31 C35 1.346(7) . ?
N31 N32 1.365(6) . ?
N32 C33 1.330(8) . ?
C33 C34 1.387(9) . ?
C34 C35 1.396(9) . ?
C35 C42 1.461(8) . ?
N41 C42 1.353(7) . ?
N41 C46 1.353(7) . ?
C42 C43 1.404(8) . ?
C43 C44 1.361(9) . ?
C44 C45 1.387(9) . ?
C45 C46 1.398(8) . ?
N51 C55 1.338(7) . ?
N51 N52 1.358(6) . ?
N52 C53 1.361(8) . ?
C53 C54 1.366(9) . ?
C54 C55 1.391(8) . ?
C55 C62 1.484(8) . ?
N61 C66 1.352(8) . ?
N61 C62 1.353(7) . ?
C62 C63 1.393(9) . ?
C63 C64 1.370(9) . ?
C64 C65 1.378(10) . ?
C65 C66 1.366(9) . ?
C100 C101 1.60(4) . ?
C101 O100 1.70(6) . ?
O100 C102 1.69(6) . ?
C102 C103 1.39(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139154624
