#------------------------------------------------------------------------------
#$Date: 2021-08-30 09:29:47 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/24/4082446.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_4082446
loop_
_publ_author_name
'Xie, Hongyan'
'Mou, Zehuai'
'Liu, Bo'
'Li, Ping'
'Rong, Weifeng'
'Li, Shihui'
'Cui, Dongmei'
_publ_section_title
;
 Phosphinimino-amino Magnesium Complexes: Synthesis and Catalysis of
 Heteroselective ROP ofrac-Lactide
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              722
_journal_paper_doi               10.1021/om401056s
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C44 H51 Mg N2 O1.5 P'
_chemical_formula_weight         687.15
_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                 112.7430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.019(3)
_cell_length_b                   11.2498(7)
_cell_length_c                   18.4868(12)
_cell_measurement_temperature    293(2)
_cell_volume                     7483.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23482
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.9810
_exptl_absorpt_correction_T_min  0.9748
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0664
_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)+(0.0765P)²+8.1754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                5090
_reflns_number_total             7367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401056s_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

2021-08-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C88 H102 Mg2 N4 O3 P2'
_cod_original_formula_weight         1374.30
_cod_original_formula_units_Z            4
_cod_original_cell_volume        7484.0(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4082446
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
Mg1 Mg 0.63257(3) 0.22789(9) 0.11090(5) 0.0261(2) Uani 1 1 d .
P1 P 0.67537(2) 0.04685(6) 0.05060(4) 0.02168(19) Uani 1 1 d .
N1 N 0.60625(6) 0.2254(2) -0.01154(13) 0.0240(5) Uani 1 1 d .
N2 N 0.67308(7) 0.0944(2) 0.13129(13) 0.0252(5) Uani 1 1 d .
O1 O 0.66403(6) 0.38199(18) 0.12825(12) 0.0347(5) Uani 1 1 d .
O2 O 0.5000 0.5145(11) 0.7500 0.288(7) Uani 1 2 d S
C1 C 0.56731(8) 0.2453(3) -0.05277(17) 0.0282(7) Uani 1 1 d .
C2 C 0.55005(9) 0.3441(3) -0.03383(18) 0.0364(8) Uani 1 1 d .
C3 C 0.51184(11) 0.3566(4) -0.0703(2) 0.0542(10) Uani 1 1 d .
H3 H 0.5004 0.4211 -0.0575 0.065 Uiso 1 1 calc R
C4 C 0.49039(11) 0.2759(4) -0.1249(2) 0.0627(12) Uani 1 1 d .
H4 H 0.4648 0.2863 -0.1489 0.075 Uiso 1 1 calc R
C5 C 0.50702(9) 0.1801(4) -0.1439(2) 0.0462(9) Uani 1 1 d .
H5 H 0.4925 0.1261 -0.1812 0.055 Uiso 1 1 calc R
C6 C 0.54522(9) 0.1619(3) -0.10852(18) 0.0335(7) Uani 1 1 d .
C7 C 0.62810(8) 0.2137(2) -0.05225(15) 0.0214(6) Uani 1 1 d .
C8 C 0.66205(8) 0.1549(2) -0.02223(15) 0.0228(6) Uani 1 1 d .
H8 H 0.6794 0.1754 -0.0432 0.027 Uiso 1 1 calc R
C9 C 0.64659(8) -0.0843(2) 0.01412(16) 0.0256(6) Uani 1 1 d .
C10 C 0.64402(9) -0.1393(3) -0.05563(17) 0.0330(7) Uani 1 1 d .
H10 H 0.6587 -0.1128 -0.0817 0.040 Uiso 1 1 calc R
C11 C 0.61988(10) -0.2321(3) -0.08581(19) 0.0415(8) Uani 1 1 d .
H11 H 0.6186 -0.2691 -0.1317 0.050 Uiso 1 1 calc R
C12 C 0.59742(10) -0.2709(3) -0.0482(2) 0.0462(9) Uani 1 1 d .
H12 H 0.5811 -0.3339 -0.0688 0.055 Uiso 1 1 calc R
C13 C 0.59921(10) -0.2159(3) 0.01985(19) 0.0437(9) Uani 1 1 d .
H13 H 0.5839 -0.2412 0.0447 0.052 Uiso 1 1 calc R
C14 C 0.62379(9) -0.1233(3) 0.05113(17) 0.0329(7) Uani 1 1 d .
H14 H 0.6250 -0.0869 0.0973 0.039 Uiso 1 1 calc R
C15 C 0.72256(8) 0.0088(2) 0.06364(15) 0.0221(6) Uani 1 1 d .
C16 C 0.74786(9) 0.1018(3) 0.07833(17) 0.0313(7) Uani 1 1 d .
H16 H 0.7399 0.1793 0.0799 0.038 Uiso 1 1 calc R
C17 C 0.78471(9) 0.0812(3) 0.09071(18) 0.0370(8) Uani 1 1 d .
H17 H 0.8013 0.1444 0.1005 0.044 Uiso 1 1 calc R
C18 C 0.79668(9) -0.0333(3) 0.08841(18) 0.0376(8) Uani 1 1 d .
H18 H 0.8213 -0.0477 0.0962 0.045 Uiso 1 1 calc R
C19 C 0.77215(9) -0.1264(3) 0.07452(18) 0.0362(8) Uani 1 1 d .
H19 H 0.7804 -0.2037 0.0733 0.043 Uiso 1 1 calc R
C20 C 0.73525(9) -0.1064(3) 0.06231(17) 0.0295(7) Uani 1 1 d .
H20 H 0.7189 -0.1702 0.0532 0.035 Uiso 1 1 calc R
C21 C 0.68995(8) 0.0343(3) 0.20331(16) 0.0246(6) Uani 1 1 d .
C22 C 0.70109(8) -0.0848(3) 0.21164(16) 0.0270(7) Uani 1 1 d .
H22 H 0.6977 -0.1296 0.1671 0.032 Uiso 1 1 calc R
C23 C 0.71706(9) -0.1376(3) 0.28492(17) 0.0323(7) Uani 1 1 d .
H23 H 0.7240 -0.2172 0.2886 0.039 Uiso 1 1 calc R
C24 C 0.72282(9) -0.0743(3) 0.35247(17) 0.0343(8) Uani 1 1 d .
H24 H 0.7335 -0.1101 0.4015 0.041 Uiso 1 1 calc R
C25 C 0.71233(9) 0.0438(3) 0.34541(17) 0.0378(8) Uani 1 1 d .
H25 H 0.7160 0.0880 0.3903 0.045 Uiso 1 1 calc R
C26 C 0.69647(9) 0.0973(3) 0.27285(17) 0.0347(8) Uani 1 1 d .
H26 H 0.6899 0.1771 0.2700 0.042 Uiso 1 1 calc R
C27 C 0.60654(10) 0.2244(3) 0.1932(2) 0.0420(8) Uani 1 1 d .
H27A H 0.6242 0.2509 0.2438 0.050 Uiso 1 1 calc R
H27B H 0.5858 0.2794 0.1763 0.050 Uiso 1 1 calc R
C28 C 0.59254(14) 0.1000(4) 0.2018(3) 0.0702(13) Uani 1 1 d .
H28A H 0.6134 0.0456 0.2198 0.084 Uiso 1 1 calc R
H28B H 0.5820 0.1025 0.2415 0.084 Uiso 1 1 calc R
C29 C 0.56348(17) 0.0530(5) 0.1259(4) 0.0973(19) Uani 1 1 d .
H29A H 0.5592 -0.0302 0.1332 0.117 Uiso 1 1 calc R
H29B H 0.5735 0.0575 0.0855 0.117 Uiso 1 1 calc R
C30 C 0.52633(18) 0.1170(6) 0.0967(4) 0.121(2) Uani 1 1 d .
H30A H 0.5162 0.1145 0.1364 0.181 Uiso 1 1 calc R
H30B H 0.5095 0.0788 0.0500 0.181 Uiso 1 1 calc R
H30C H 0.5298 0.1983 0.0852 0.181 Uiso 1 1 calc R
C31 C 0.68571(10) 0.4274(3) 0.20540(19) 0.0437(9) Uani 1 1 d .
H31A H 0.7070 0.3768 0.2316 0.052 Uiso 1 1 calc R
H31B H 0.6708 0.4304 0.2369 0.052 Uiso 1 1 calc R
C32 C 0.69822(10) 0.5510(3) 0.1944(2) 0.0449(9) Uani 1 1 d .
H32A H 0.7251 0.5575 0.2184 0.054 Uiso 1 1 calc R
H32B H 0.6874 0.6102 0.2174 0.054 Uiso 1 1 calc R
C33 C 0.68447(11) 0.5676(3) 0.1063(2) 0.0512(10) Uani 1 1 d .
H33A H 0.6622 0.6162 0.0870 0.061 Uiso 1 1 calc R
H33B H 0.7034 0.6047 0.0918 0.061 Uiso 1 1 calc R
C34 C 0.67635(10) 0.4432(3) 0.07413(19) 0.0384(8) Uani 1 1 d .
H34A H 0.6571 0.4432 0.0217 0.046 Uiso 1 1 calc R
H34B H 0.6985 0.4062 0.0725 0.046 Uiso 1 1 calc R
C35 C 0.57197(10) 0.4365(3) 0.0247(2) 0.0434(9) Uani 1 1 d .
H35A H 0.5569 0.5058 0.0196 0.065 Uiso 1 1 calc R
H35B H 0.5937 0.4575 0.0151 0.065 Uiso 1 1 calc R
H35C H 0.5793 0.4050 0.0768 0.065 Uiso 1 1 calc R
C36 C 0.56133(9) 0.0515(3) -0.1285(2) 0.0406(8) Uani 1 1 d .
H36A H 0.5416 -0.0014 -0.1581 0.061 Uiso 1 1 calc R
H36B H 0.5772 0.0129 -0.0811 0.061 Uiso 1 1 calc R
H36C H 0.5755 0.0724 -0.1591 0.061 Uiso 1 1 calc R
C37 C 0.61926(8) 0.2733(3) -0.13057(16) 0.0242(6) Uani 1 1 d .
C38 C 0.60590(8) 0.3889(3) -0.14397(17) 0.0311(7) Uani 1 1 d .
H38 H 0.6000 0.4280 -0.1060 0.037 Uiso 1 1 calc R
C39 C 0.60131(9) 0.4468(3) -0.21312(19) 0.0396(8) Uani 1 1 d .
H39 H 0.5925 0.5245 -0.2212 0.048 Uiso 1 1 calc R
C40 C 0.60977(9) 0.3895(3) -0.27024(19) 0.0412(8) Uani 1 1 d .
H40 H 0.6069 0.4289 -0.3164 0.049 Uiso 1 1 calc R
C41 C 0.62239(9) 0.2740(3) -0.25856(18) 0.0389(8) Uani 1 1 d .
H41 H 0.6276 0.2347 -0.2974 0.047 Uiso 1 1 calc R
C42 C 0.62732(8) 0.2164(3) -0.18906(17) 0.0298(7) Uani 1 1 d .
H42 H 0.6361 0.1387 -0.1813 0.036 Uiso 1 1 calc R
C43 C 0.5250(3) 0.5879(7) 0.8127(5) 0.191(5) Uani 1 1 d .
H43A H 0.5207 0.5787 0.8606 0.230 Uiso 1 1 calc R
H43B H 0.5508 0.5701 0.8230 0.230 Uiso 1 1 calc R
C44 C 0.5154(3) 0.6990(8) 0.7812(8) 0.300(9) Uani 1 1 d .
H44A H 0.5124 0.7509 0.8203 0.360 Uiso 1 1 calc R
H44B H 0.5353 0.7308 0.7679 0.360 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
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
O1 Mg1 N1 101.07(9) . .
O1 Mg1 N2 102.09(10) . .
N1 Mg1 N2 101.79(9) . .
O1 Mg1 C27 108.76(12) . .
N1 Mg1 C27 126.99(13) . .
N2 Mg1 C27 113.02(12) . .
N2 P1 C8 112.10(13) . .
N2 P1 C15 111.73(12) . .
C8 P1 C15 104.60(13) . .
N2 P1 C9 111.33(13) . .
C8 P1 C9 108.86(13) . .
C15 P1 C9 107.92(13) . .
C7 N1 C1 119.4(2) . .
C7 N1 Mg1 117.04(19) . .
C1 N1 Mg1 123.38(17) . .
C21 N2 P1 122.66(19) . .
C21 N2 Mg1 123.74(17) . .
P1 N2 Mg1 112.06(12) . .
C34 O1 C31 107.0(2) . .
C34 O1 Mg1 128.86(17) . .
C31 O1 Mg1 122.31(19) . .
C43 O2 C43 110.6(11) . 2_656
C2 C1 C6 119.2(3) . .
C2 C1 N1 120.1(3) . .
C6 C1 N1 120.5(3) . .
C3 C2 C1 119.0(3) . .
C3 C2 C35 119.0(3) . .
C1 C2 C35 121.9(3) . .
C4 C3 C2 121.7(4) . .
C5 C4 C3 119.5(4) . .
C4 C5 C6 121.4(4) . .
C5 C6 C1 119.1(3) . .
C5 C6 C36 118.7(3) . .
C1 C6 C36 122.2(3) . .
N1 C7 C8 122.4(2) . .
N1 C7 C37 122.3(2) . .
C8 C7 C37 115.1(2) . .
C7 C8 P1 126.6(2) . .
C14 C9 C10 118.9(3) . .
C14 C9 P1 119.7(2) . .
C10 C9 P1 121.0(2) . .
C11 C10 C9 120.3(3) . .
C10 C11 C12 120.3(3) . .
C13 C12 C11 119.9(3) . .
C12 C13 C14 120.1(3) . .
C13 C14 C9 120.4(3) . .
C16 C15 C20 118.3(3) . .
C16 C15 P1 117.1(2) . .
C20 C15 P1 124.6(2) . .
C17 C16 C15 121.3(3) . .
C18 C17 C16 119.6(3) . .
C19 C18 C17 119.9(3) . .
C18 C19 C20 120.7(3) . .
C19 C20 C15 120.2(3) . .
C22 C21 C26 116.4(3) . .
C22 C21 N2 125.1(2) . .
C26 C21 N2 118.5(3) . .
C23 C22 C21 121.4(3) . .
C24 C23 C22 121.2(3) . .
C23 C24 C25 118.2(3) . .
C26 C25 C24 121.1(3) . .
C25 C26 C21 121.7(3) . .
C28 C27 Mg1 112.3(2) . .
C29 C28 C27 113.0(4) . .
C28 C29 C30 115.7(5) . .
O1 C31 C32 106.8(3) . .
C31 C32 C33 105.0(3) . .
C34 C33 C32 104.0(3) . .
O1 C34 C33 104.2(3) . .
C38 C37 C42 118.3(3) . .
C38 C37 C7 121.2(2) . .
C42 C37 C7 120.2(3) . .
C39 C38 C37 120.8(3) . .
C40 C39 C38 120.2(3) . .
C41 C40 C39 119.8(3) . .
C40 C41 C42 120.0(3) . .
C41 C42 C37 120.8(3) . .
C44 C43 O2 101.0(9) . .
C44 C44 C43 112.6(5) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.076(2) .
Mg1 N1 2.093(2) .
Mg1 N2 2.106(3) .
Mg1 C27 2.130(3) .
P1 N2 1.619(2) .
P1 C8 1.738(3) .
P1 C15 1.813(3) .
P1 C9 1.818(3) .
N1 C7 1.344(3) .
N1 C1 1.430(4) .
N2 C21 1.409(3) .
O1 C34 1.441(3) .
O1 C31 1.442(4) .
O2 C43 1.450(9) .
O2 C43 1.450(9) 2_656
C1 C2 1.412(4) .
C1 C6 1.413(4) .
C2 C3 1.386(5) .
C2 C35 1.505(5) .
C3 C4 1.375(5) .
C4 C5 1.372(5) .
C5 C6 1.392(4) .
C6 C36 1.502(4) .
C7 C8 1.390(4) .
C7 C37 1.510(4) .
C9 C14 1.386(4) .
C9 C10 1.398(4) .
C10 C11 1.372(4) .
C11 C12 1.383(5) .
C12 C13 1.379(5) .
C13 C14 1.383(4) .
C15 C16 1.391(4) .
C15 C20 1.392(4) .
C16 C17 1.385(4) .
C17 C18 1.377(5) .
C18 C19 1.374(5) .
C19 C20 1.387(4) .
C21 C22 1.399(4) .
C21 C26 1.402(4) .
C22 C23 1.387(4) .
C23 C24 1.379(4) .
C24 C25 1.382(4) .
C25 C26 1.379(4) .
C27 C28 1.534(5) .
C28 C29 1.518(7) .
C29 C30 1.518(8) .
C31 C32 1.514(5) .
C32 C33 1.517(5) .
C33 C34 1.506(5) .
C37 C38 1.387(4) .
C37 C42 1.393(4) .
C38 C39 1.383(4) .
C39 C40 1.381(5) .
C40 C41 1.376(5) .
C41 C42 1.385(4) .
C43 C44 1.369(12) .
C44 C44 1.304(15) 2_656
