#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:39:08 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178661 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/72/4077208.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_4077208
loop_
_publ_author_name
'Yang, Kuo-Ching'
'Chang, Chung-Cheng'
'Yeh, Charng-Sheng'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
_publ_section_title
;
 Steric and Solvent Effects on the CO2Fixation of Magnesium Compounds
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              126
_journal_paper_doi               10.1021/om000735c
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C36 H78 Mg3 N6 O14 P2'
_chemical_formula_weight         953.91
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.5444(5)
_cell_length_b                   11.51080(10)
_cell_length_c                   18.7256(4)
_cell_measurement_reflns_used    7034
_cell_measurement_temperature    200(2)
_cell_volume                     5289.49(16)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Siemens SMART 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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12524
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        3
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.7230
_exptl_absorpt_correction_type   ' empirical used sadabs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.019
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_obs          0.0594
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0838P)²+6.4858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1708
_refine_ls_wR_factor_obs         0.1536
_reflns_number_observed          3718
_reflns_number_total             5379
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om000735c.cif
_cod_data_source_block           compound-3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0838P)^2^+6.4858P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0838P)^2^+6.4858P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5289.5(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4077208
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Mg1 Mg 0.5000 0.5000 0.0000 0.0315(3) Uani 1 d S
Mg2 Mg 0.36337(3) 0.49172(7) 0.04924(5) 0.0330(2) Uani 1 d .
P1 P 0.22787(3) 0.51487(6) 0.08459(4) 0.0375(2) Uani 1 d .
O1 O 0.47849(8) 0.6421(2) 0.05934(11) 0.0507(5) Uani 1 d .
O2 O 0.39217(7) 0.6344(2) 0.09333(11) 0.0456(5) Uani 1 d .
O3 O 0.44171(8) 0.5370(2) -0.07791(11) 0.0518(5) Uani 1 d .
O4 O 0.35663(8) 0.4869(2) -0.05560(10) 0.0519(6) Uani 1 d .
O5 O 0.44187(7) 0.4029(2) 0.05250(10) 0.0399(5) Uani 1 d .
O6 O 0.37268(8) 0.3434(2) 0.11281(12) 0.0515(5) Uani 1 d .
O7 O 0.28639(7) 0.5161(2) 0.06787(11) 0.0481(5) Uani 1 d .
N1 N 0.21739(11) 0.4737(3) 0.16661(15) 0.0599(8) Uani 1 d .
N2 N 0.19503(11) 0.4239(3) 0.0332(2) 0.0578(7) Uani 1 d .
N3 N 0.20310(11) 0.6455(2) 0.07418(15) 0.0550(7) Uani 1 d .
C1 C 0.43924(11) 0.6786(2) 0.0931(2) 0.0431(7) Uani 1 d .
C2 C 0.4492(2) 0.7834(4) 0.1404(3) 0.107(2) Uani 1 d .
H2A H 0.4559(2) 0.7387(4) 0.1855(3) 0.128 Uiso 1 calc R
C3 C 0.5023(2) 0.8367(4) 0.1385(3) 0.0835(13) Uani 1 d .
H3A H 0.5287(2) 0.7806(4) 0.1206(3) 0.125 Uiso 1 calc R
H3B H 0.5132(2) 0.8612(4) 0.1868(3) 0.125 Uiso 1 calc R
H3C H 0.5009(2) 0.9045(4) 0.1069(3) 0.125 Uiso 1 calc R
C4 C 0.4021(2) 0.8430(4) 0.1639(3) 0.125(2) Uani 1 d .
H4A H 0.3705(2) 0.7909(4) 0.1607(3) 0.187 Uiso 1 calc R
H4B H 0.3955(2) 0.9112(4) 0.1336(3) 0.187 Uiso 1 calc R
H4C H 0.4078(2) 0.8678(4) 0.2135(3) 0.187 Uiso 1 calc R
C5 C 0.39517(11) 0.5073(3) -0.09761(15) 0.0435(7) Uani 1 d .
C6 C 0.3823(2) 0.5015(4) -0.1777(2) 0.0694(11) Uani 1 d .
H6A H 0.3646(2) 0.5777(4) -0.1893(2) 0.083 Uiso 1 calc R
C7 C 0.4327(2) 0.4991(4) -0.2217(2) 0.094(2) Uani 1 d .
H7A H 0.4577(2) 0.5602(4) -0.2052(2) 0.141 Uiso 1 calc R
H7B H 0.4228(2) 0.5124(4) -0.2720(2) 0.141 Uiso 1 calc R
H7C H 0.4504(2) 0.4232(4) -0.2166(2) 0.141 Uiso 1 calc R
C8 C 0.3419(2) 0.4157(6) -0.1966(2) 0.139(3) Uani 1 d .
H8A H 0.3106(2) 0.4236(6) -0.1653(2) 0.208 Uiso 1 calc R
H8B H 0.3576(2) 0.3378(6) -0.1910(2) 0.208 Uiso 1 calc R
H8C H 0.3300(2) 0.4271(6) -0.2463(2) 0.208 Uiso 1 calc R
C9 C 0.42241(11) 0.3352(2) 0.09880(15) 0.0397(6) Uani 1 d .
C10 C 0.45934(12) 0.2502(3) 0.1380(2) 0.0575(9) Uani 1 d .
H10A H 0.48708(12) 0.2978(3) 0.1647(2) 0.069 Uiso 1 calc R
C11 C 0.4902(2) 0.1768(4) 0.0861(2) 0.0855(13) Uani 1 d .
H11A H 0.5085(2) 0.2272(4) 0.0519(2) 0.128 Uiso 1 calc R
H11B H 0.4648(2) 0.1254(4) 0.0604(2) 0.128 Uiso 1 calc R
H11C H 0.5174(2) 0.1300(4) 0.1121(2) 0.128 Uiso 1 calc R
C12 C 0.4295(2) 0.1804(4) 0.1932(2) 0.0779(12) Uani 1 d .
H12A H 0.4103(2) 0.2332(4) 0.2252(2) 0.117 Uiso 1 calc R
H12B H 0.4556(2) 0.1336(4) 0.2210(2) 0.117 Uiso 1 calc R
H12C H 0.4030(2) 0.1290(4) 0.1692(2) 0.117 Uiso 1 calc R
C13 C 0.2433(2) 0.3677(4) 0.1931(2) 0.0907(14) Uani 1 d .
H13A H 0.2620(2) 0.3290(4) 0.1539(2) 0.136 Uiso 1 calc R
H13B H 0.2155(2) 0.3156(4) 0.2121(2) 0.136 Uiso 1 calc R
H13C H 0.2697(2) 0.3872(4) 0.2311(2) 0.136 Uiso 1 calc R
C14 C 0.1885(3) 0.5387(5) 0.2188(3) 0.133(2) Uani 1 d .
H14A H 0.1725(3) 0.6081(5) 0.1965(3) 0.199 Uiso 1 calc R
H14B H 0.2137(3) 0.5621(5) 0.2574(3) 0.199 Uiso 1 calc R
H14C H 0.1594(3) 0.4905(5) 0.2384(3) 0.199 Uiso 1 calc R
C15 C 0.1458(2) 0.3617(5) 0.0538(3) 0.111(2) Uani 1 d .
H15A H 0.1399(2) 0.3729(5) 0.1049(3) 0.167 Uiso 1 calc R
H15B H 0.1502(2) 0.2787(5) 0.0438(3) 0.167 Uiso 1 calc R
H15C H 0.1145(2) 0.3918(5) 0.0265(3) 0.167 Uiso 1 calc R
C16 C 0.2090(2) 0.4147(4) -0.0424(2) 0.0928(14) Uani 1 d .
H16A H 0.2423(2) 0.4589(4) -0.0511(2) 0.139 Uiso 1 calc R
H16B H 0.1791(2) 0.4461(4) -0.0720(2) 0.139 Uiso 1 calc R
H16C H 0.2148(2) 0.3329(4) -0.0547(2) 0.139 Uiso 1 calc R
C17 C 0.1459(2) 0.6708(5) 0.0583(3) 0.110(2) Uani 1 d .
H17A H 0.1272(2) 0.5993(5) 0.0436(3) 0.166 Uiso 1 calc R
H17B H 0.1433(2) 0.7281(5) 0.0197(3) 0.166 Uiso 1 calc R
H17C H 0.1288(2) 0.7021(5) 0.1011(3) 0.166 Uiso 1 calc R
C18 C 0.2350(2) 0.7474(3) 0.0969(2) 0.0843(12) Uani 1 d .
H18A H 0.2728(2) 0.7242(3) 0.1066(2) 0.126 Uiso 1 calc R
H18B H 0.2194(2) 0.7800(3) 0.1404(2) 0.126 Uiso 1 calc R
H18C H 0.2339(2) 0.8060(3) 0.0590(2) 0.126 Uiso 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 O1 180.0 5_665 .
O1 Mg1 O3 92.07(9) 5_665 5_665
O1 Mg1 O3 87.92(9) . 5_665
O1 Mg1 O3 87.93(9) 5_665 .
O1 Mg1 O3 92.07(9) . .
O3 Mg1 O3 180.0 5_665 .
O1 Mg1 O5 89.24(7) 5_665 5_665
O1 Mg1 O5 90.76(7) . 5_665
O3 Mg1 O5 88.42(8) 5_665 5_665
O3 Mg1 O5 91.58(8) . 5_665
O1 Mg1 O5 90.76(7) 5_665 .
O1 Mg1 O5 89.24(7) . .
O3 Mg1 O5 91.58(8) 5_665 .
O3 Mg1 O5 88.42(8) . .
O5 Mg1 O5 180.0 5_665 .
O1 Mg1 Mg2 67.73(6) 5_665 5_665
O1 Mg1 Mg2 112.27(6) . 5_665
O3 Mg1 Mg2 62.45(6) 5_665 5_665
O3 Mg1 Mg2 117.55(6) . 5_665
O5 Mg1 Mg2 35.77(5) 5_665 5_665
O5 Mg1 Mg2 144.23(5) . 5_665
O1 Mg1 Mg2 112.27(6) 5_665 .
O1 Mg1 Mg2 67.73(6) . .
O3 Mg1 Mg2 117.55(6) 5_665 .
O3 Mg1 Mg2 62.45(6) . .
O5 Mg1 Mg2 144.23(5) 5_665 .
O5 Mg1 Mg2 35.77(5) . .
Mg2 Mg1 Mg2 180.0 5_665 .
O7 Mg2 O2 98.43(9) . .
O7 Mg2 O4 96.86(9) . .
O2 Mg2 O4 117.75(10) . .
O7 Mg2 O6 96.39(9) . .
O2 Mg2 O6 114.14(10) . .
O4 Mg2 O6 123.45(10) . .
O7 Mg2 O5 157.18(9) . .
O2 Mg2 O5 94.00(8) . .
O4 Mg2 O5 94.13(8) . .
O6 Mg2 O5 60.96(7) . .
O7 Mg2 Mg1 169.03(7) . .
O2 Mg2 Mg1 75.45(6) . .
O4 Mg2 Mg1 78.49(6) . .
O6 Mg2 Mg1 94.45(6) . .
O5 Mg2 Mg1 33.79(5) . .
O7 P1 N2 110.74(13) . .
O7 P1 N3 109.13(13) . .
N2 P1 N3 110.06(15) . .
O7 P1 N1 111.96(14) . .
N2 P1 N1 106.6(2) . .
N3 P1 N1 108.34(15) . .
C1 O1 Mg1 139.4(2) . .
C1 O2 Mg2 131.1(2) . .
C5 O3 Mg1 140.6(2) . .
C5 O4 Mg2 124.5(2) . .
C9 O5 Mg1 158.1(2) . .
C9 O5 Mg2 87.9(2) . .
Mg1 O5 Mg2 110.44(8) . .
C9 O6 Mg2 92.2(2) . .
P1 O7 Mg2 170.98(15) . .
C14 N1 C13 115.1(3) . .
C14 N1 P1 125.5(3) . .
C13 N1 P1 119.2(3) . .
C15 N2 C16 115.4(3) . .
C15 N2 P1 124.2(3) . .
C16 N2 P1 119.8(2) . .
C17 N3 C18 113.8(3) . .
C17 N3 P1 124.3(3) . .
C18 N3 P1 120.4(2) . .
O1 C1 O2 125.9(3) . .
O1 C1 C2 116.8(3) . .
O2 C1 C2 117.2(3) . .
C4 C2 C3 122.9(4) . .
C4 C2 C1 116.2(4) . .
C3 C2 C1 117.5(3) . .
O3 C5 O4 124.2(3) . .
O3 C5 C6 118.4(3) . .
O4 C5 C6 117.3(3) . .
C8 C6 C7 115.1(4) . .
C8 C6 C5 113.6(3) . .
C7 C6 C5 112.5(3) . .
O6 C9 O5 118.5(2) . .
O6 C9 C10 121.5(2) . .
O5 C9 C10 120.0(2) . .
C11 C10 C12 113.6(3) . .
C11 C10 C9 110.7(3) . .
C12 C10 C9 112.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.052(2) 5_665
Mg1 O1 2.052(2) .
Mg1 O3 2.068(2) 5_665
Mg1 O3 2.068(2) .
Mg1 O5 2.075(2) 5_665
Mg1 O5 2.075(2) .
Mg1 Mg2 3.4961(8) 5_665
Mg1 Mg2 3.4962(8) .
Mg2 O7 1.948(2) .
Mg2 O2 1.964(2) .
Mg2 O4 1.968(2) .
Mg2 O6 2.091(2) .
Mg2 O5 2.181(2) .
P1 O7 1.476(2) .
P1 N2 1.626(3) .
P1 N3 1.632(3) .
P1 N1 1.632(3) .
O1 C1 1.236(3) .
O2 C1 1.263(3) .
O3 C5 1.241(3) .
O4 C5 1.264(3) .
O5 C9 1.266(3) .
O6 C9 1.257(3) .
N1 C14 1.431(5) .
N1 C13 1.458(5) .
N2 C15 1.462(5) .
N2 C16 1.467(5) .
N3 C17 1.459(5) .
N3 C18 1.469(5) .
C1 C2 1.512(4) .
C2 C4 1.422(6) .
C2 C3 1.440(5) .
C5 C6 1.528(4) .
C6 C8 1.439(6) .
C6 C7 1.499(5) .
C9 C10 1.514(4) .
C10 C11 1.503(5) .
C10 C12 1.510(5) .
