#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:50:13 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/47/7704793.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_7704793
loop_
_publ_author_name
'Li, Ge'
'Zhao, Xiaoxi'
'Han, Qingxin'
'Wang, Li'
'Liu, Weisheng'
_publ_section_title
;
 Radii-dependent self-assembly of chiral lanthanide complexes: synthesis,
 chirality, and single-molecule magnet behavior.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10120
_journal_page_last               10126
_journal_paper_doi               10.1039/d0dt01711f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C32 H39 Co N P2 Si'
_chemical_formula_weight         586.60
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc111kn9
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-08-05 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.827(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7545(17)
_cell_length_b                   9.4067(9)
_cell_length_c                   19.5299(18)
_cell_measurement_temperature    120(1)
_cell_volume                     3068.4(5)
_computing_cell_refinement       'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_data_collection       'APEX II, v. 7.0 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT+, v. 7.66a (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL, v. 6.14, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.14, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       'ω 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  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33654
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.8570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v. 1 (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0343
_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)+(0.0268P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                5706
_reflns_number_total             7263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt01711f2.cif
_cod_data_source_block           apx1539
_cod_depositor_comments
'Adding full bibliography for 7704793--7704796.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704793
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.236399(14) 0.88369(2) 0.147616(12) 0.01569(7) Uani 1 1 d . . .
P1 P 0.19014(3) 1.06457(5) 0.07435(2) 0.01633(10) Uani 1 1 d . . .
P2 P 0.30730(3) 0.69793(5) 0.19576(2) 0.01763(11) Uani 1 1 d . . .
Si1 Si 0.14326(3) 0.93973(6) 0.25443(3) 0.02175(12) Uani 1 1 d . . .
N1 N 0.21349(8) 0.77860(15) 0.06191(7) 0.0170(3) Uani 1 1 d . . .
C1 C 0.11673(10) 1.19842(18) 0.07775(10) 0.0184(4) Uani 1 1 d . . .
C2 C 0.12793(11) 1.27521(19) 0.14121(10) 0.0243(4) Uani 1 1 d . . .
H2 H 0.1741 1.2613 0.1812 0.029 Uiso 1 1 calc R . .
C3 C 0.07128(12) 1.3720(2) 0.14569(12) 0.0306(5) Uani 1 1 d . . .
H3 H 0.0794 1.4223 0.1886 0.037 Uiso 1 1 calc R . .
C4 C 0.00269(12) 1.3943(2) 0.08673(12) 0.0313(5) Uani 1 1 d . . .
H4 H -0.0354 1.4593 0.0900 0.038 Uiso 1 1 calc R . .
C5 C -0.00935(11) 1.3204(2) 0.02325(12) 0.0315(5) Uani 1 1 d . . .
H5 H -0.0555 1.3358 -0.0166 0.038 Uiso 1 1 calc R . .
C6 C 0.04721(11) 1.2229(2) 0.01854(10) 0.0249(4) Uani 1 1 d . . .
H6 H 0.0387 1.1732 -0.0246 0.030 Uiso 1 1 calc R . .
C7 C 0.26969(10) 1.17667(18) 0.06367(9) 0.0164(4) Uani 1 1 d . . .
C8 C 0.25793(11) 1.26405(18) 0.00330(9) 0.0201(4) Uani 1 1 d . . .
H8 H 0.2080 1.2671 -0.0331 0.024 Uiso 1 1 calc R . .
C9 C 0.32004(12) 1.34639(19) -0.00289(10) 0.0245(4) Uani 1 1 d . . .
H9 H 0.3119 1.4033 -0.0437 0.029 Uiso 1 1 calc R . .
C10 C 0.39413(12) 1.3440(2) 0.05156(11) 0.0302(5) Uani 1 1 d . . .
H10 H 0.4358 1.3992 0.0473 0.036 Uiso 1 1 calc R . .
C11 C 0.40631(11) 1.2595(2) 0.11232(11) 0.0294(5) Uani 1 1 d . . .
H11 H 0.4559 1.2587 0.1492 0.035 Uiso 1 1 calc R . .
C12 C 0.34446(11) 1.1762(2) 0.11813(10) 0.0232(4) Uani 1 1 d . . .
H12 H 0.3530 1.1191 0.1590 0.028 Uiso 1 1 calc R . .
C13 C 0.14431(11) 0.97796(18) -0.01349(9) 0.0205(4) Uani 1 1 d . . .
H13A H 0.0885 0.9565 -0.0215 0.025 Uiso 1 1 calc R . .
H13B H 0.1473 1.0389 -0.0526 0.025 Uiso 1 1 calc R . .
C14 C 0.19149(11) 0.84170(19) -0.01069(9) 0.0206(4) Uani 1 1 d . . .
H14A H 0.1593 0.7750 -0.0466 0.025 Uiso 1 1 calc R . .
H14B H 0.2395 0.8625 -0.0221 0.025 Uiso 1 1 calc R . .
C15 C 0.24014(11) 0.63233(18) 0.05789(9) 0.0202(4) Uani 1 1 d . . .
H15A H 0.2883 0.6328 0.0449 0.024 Uiso 1 1 calc R . .
H15B H 0.1990 0.5803 0.0207 0.024 Uiso 1 1 calc R . .
C16 C 0.25701(11) 0.56033(19) 0.13111(9) 0.0209(4) Uani 1 1 d . . .
H16A H 0.2913 0.4780 0.1357 0.025 Uiso 1 1 calc R . .
H16B H 0.2077 0.5309 0.1380 0.025 Uiso 1 1 calc R . .
C17 C 0.40713(10) 0.69612(19) 0.18726(9) 0.0174(4) Uani 1 1 d . . .
C18 C 0.42771(11) 0.7997(2) 0.14604(10) 0.0232(4) Uani 1 1 d . . .
H18 H 0.3924 0.8737 0.1261 0.028 Uiso 1 1 calc R . .
C19 C 0.50056(11) 0.7937(2) 0.13438(11) 0.0284(5) Uani 1 1 d . . .
H19 H 0.5140 0.8641 0.1071 0.034 Uiso 1 1 calc R . .
C20 C 0.55299(11) 0.6835(2) 0.16315(10) 0.0263(4) Uani 1 1 d . . .
H20 H 0.6016 0.6794 0.1551 0.032 Uiso 1 1 calc R . .
C21 C 0.53332(11) 0.5793(2) 0.20395(10) 0.0247(4) Uani 1 1 d . . .
H21 H 0.5687 0.5049 0.2232 0.030 Uiso 1 1 calc R . .
C22 C 0.46100(10) 0.58535(19) 0.21618(9) 0.0208(4) Uani 1 1 d . . .
H22 H 0.4482 0.5151 0.2439 0.025 Uiso 1 1 calc R . .
C23 C 0.32732(10) 0.6238(2) 0.28640(10) 0.0203(4) Uani 1 1 d . . .
C24 C 0.29368(11) 0.4953(2) 0.29745(10) 0.0254(4) Uani 1 1 d . . .
H24 H 0.2613 0.4441 0.2576 0.030 Uiso 1 1 calc R . .
C25 C 0.30788(12) 0.4434(2) 0.36686(11) 0.0306(5) Uani 1 1 d . . .
H25 H 0.2845 0.3583 0.3734 0.037 Uiso 1 1 calc R . .
C26 C 0.35639(12) 0.5168(2) 0.42646(11) 0.0309(5) Uani 1 1 d . . .
H26 H 0.3665 0.4807 0.4731 0.037 Uiso 1 1 calc R . .
C27 C 0.39025(12) 0.6448(2) 0.41673(10) 0.0304(5) Uani 1 1 d . . .
H27 H 0.4229 0.6950 0.4569 0.037 Uiso 1 1 calc R . .
C28 C 0.37544(10) 0.6981(2) 0.34708(10) 0.0241(4) Uani 1 1 d . . .
H28 H 0.3979 0.7843 0.3409 0.029 Uiso 1 1 calc R . .
C29 C 0.23970(10) 0.9779(2) 0.24014(9) 0.0204(4) Uani 1 1 d . . .
H29A H 0.2841 0.9413 0.2805 0.024 Uiso 1 1 calc R . .
H29B H 0.2467 1.0797 0.2369 0.024 Uiso 1 1 calc R . .
C30 C 0.14558(12) 0.7594(2) 0.29548(11) 0.0356(5) Uani 1 1 d . . .
H30A H 0.1453 0.6880 0.2603 0.053 Uiso 1 1 calc R . .
H30B H 0.0994 0.7477 0.3099 0.053 Uiso 1 1 calc R . .
H30C H 0.1932 0.7499 0.3373 0.053 Uiso 1 1 calc R . .
C31 C 0.12487(14) 1.0764(2) 0.31743(12) 0.0421(6) Uani 1 1 d . . .
H31A H 0.1595 1.0580 0.3663 0.063 Uiso 1 1 calc R . .
H31B H 0.0701 1.0712 0.3152 0.063 Uiso 1 1 calc R . .
H31C H 0.1357 1.1695 0.3029 0.063 Uiso 1 1 calc R . .
C32 C 0.05202(11) 0.9367(2) 0.17065(10) 0.0338(5) Uani 1 1 d . . .
H32A H 0.0400 1.0315 0.1519 0.051 Uiso 1 1 calc R . .
H32B H 0.0075 0.8999 0.1825 0.051 Uiso 1 1 calc R . .
H32C H 0.0617 0.8771 0.1346 0.051 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/ja402679a 2013
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
N1 Co1 C29 167.96(7) . . ?
N1 Co1 P2 83.11(4) . . ?
C29 Co1 P2 97.51(5) . . ?
N1 Co1 P1 84.63(4) . . ?
C29 Co1 P1 97.78(6) . . ?
P2 Co1 P1 159.93(2) . . ?
C13 P1 C1 104.22(8) . . ?
C13 P1 C7 105.40(8) . . ?
C1 P1 C7 101.21(8) . . ?
C13 P1 Co1 102.47(6) . . ?
C1 P1 Co1 128.57(6) . . ?
C7 P1 Co1 112.84(6) . . ?
C16 P2 C23 106.88(8) . . ?
C16 P2 C17 101.10(8) . . ?
C23 P2 C17 102.02(8) . . ?
C16 P2 Co1 101.31(6) . . ?
C23 P2 Co1 128.45(6) . . ?
C17 P2 Co1 113.82(6) . . ?
C29 Si1 C30 110.60(9) . . ?
C29 Si1 C32 116.07(8) . . ?
C30 Si1 C32 104.32(10) . . ?
C29 Si1 C31 109.79(9) . . ?
C30 Si1 C31 108.81(10) . . ?
C32 Si1 C31 106.93(10) . . ?
C14 N1 C15 108.30(13) . . ?
C14 N1 Co1 124.04(11) . . ?
C15 N1 Co1 124.69(11) . . ?
C2 C1 C6 118.19(17) . . ?
C2 C1 P1 120.13(13) . . ?
C6 C1 P1 121.64(14) . . ?
C3 C2 C1 120.81(18) . . ?
C4 C3 C2 120.20(19) . . ?
C5 C4 C3 119.99(19) . . ?
C4 C5 C6 120.03(19) . . ?
C5 C6 C1 120.77(18) . . ?
C8 C7 C12 118.63(16) . . ?
C8 C7 P1 122.43(13) . . ?
C12 C7 P1 118.94(14) . . ?
C9 C8 C7 120.54(17) . . ?
C10 C9 C8 120.07(18) . . ?
C11 C10 C9 120.03(18) . . ?
C10 C11 C12 119.87(18) . . ?
C11 C12 C7 120.85(18) . . ?
C14 C13 P1 106.15(11) . . ?
N1 C14 C13 109.83(14) . . ?
N1 C15 C16 109.43(14) . . ?
C15 C16 P2 103.31(12) . . ?
C18 C17 C22 118.60(16) . . ?
C18 C17 P2 119.85(13) . . ?
C22 C17 P2 121.32(14) . . ?
C17 C18 C19 120.62(18) . . ?
C20 C19 C18 120.08(18) . . ?
C19 C20 C21 120.08(18) . . ?
C20 C21 C22 120.05(18) . . ?
C21 C22 C17 120.58(17) . . ?
C28 C23 C24 118.31(17) . . ?
C28 C23 P2 119.76(14) . . ?
C24 C23 P2 121.90(14) . . ?
C25 C24 C23 120.79(19) . . ?
C24 C25 C26 120.45(19) . . ?
C25 C26 C27 119.70(18) . . ?
C28 C27 C26 120.04(19) . . ?
C27 C28 C23 120.71(18) . . ?
Si1 C29 Co1 107.70(8) . . ?
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
Co1 N1 1.8662(14) . ?
Co1 C29 1.9956(17) . ?
Co1 P2 2.1724(5) . ?
Co1 P1 2.1954(5) . ?
P1 C13 1.8226(17) . ?
P1 C1 1.8294(18) . ?
P1 C7 1.8304(18) . ?
P2 C16 1.8172(18) . ?
P2 C23 1.8220(18) . ?
P2 C17 1.8355(17) . ?
Si1 C29 1.8608(18) . ?
Si1 C30 1.871(2) . ?
Si1 C32 1.8720(19) . ?
Si1 C31 1.883(2) . ?
N1 C14 1.463(2) . ?
N1 C15 1.466(2) . ?
C1 C2 1.389(2) . ?
C1 C6 1.395(2) . ?
C2 C3 1.381(3) . ?
C3 C4 1.379(3) . ?
C4 C5 1.373(3) . ?
C5 C6 1.386(3) . ?
C7 C8 1.394(2) . ?
C7 C12 1.391(2) . ?
C8 C9 1.386(2) . ?
C9 C10 1.383(3) . ?
C10 C11 1.383(3) . ?
C11 C12 1.385(3) . ?
C13 C14 1.522(2) . ?
C15 C16 1.517(2) . ?
C17 C18 1.389(2) . ?
C17 C22 1.398(2) . ?
C18 C19 1.388(3) . ?
C19 C20 1.379(3) . ?
C20 C21 1.381(3) . ?
C21 C22 1.385(2) . ?
C23 C28 1.391(2) . ?
C23 C24 1.397(3) . ?
C24 C25 1.381(3) . ?
C25 C26 1.376(3) . ?
C26 C27 1.387(3) . ?
C27 C28 1.388(2) . ?
