#------------------------------------------------------------------------------
#$Date: 2017-05-05 04:31:57 +0300 (Fri, 05 May 2017) $
#$Revision: 196209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/59/1545987.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_1545987
loop_
_publ_author_name
'Bertini, Federica'
'Glatz, Mathias'
'Gorgas, Nikolaus'
'Stoeger, Berthold'
'Peruzzini, Maurizio'
'Veiros, Luis Filipe F.'
'Kirchner, Karl'
'Gonsalvi, Luca'
_publ_section_title
;
 Carbon Dioxide Hydrogenation Catalysed by Well-defined Mn(I) PNP Pincer
 Hydride Complexes
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC00209B
_journal_year                    2017
_chemical_formula_sum            'C59 H39 Br4 N7 Zn'
_chemical_formula_weight         1230.98
_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_block_doi                 10.5517/cc536xc
_audit_creation_method           SHELXL
_audit_update_record
;
2000-11-05 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 120.09(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   25.037(9)
_cell_length_b                   9.5860(10)
_cell_length_c                   24.537(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5095(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1114
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3443
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    3.666
_exptl_absorpt_correction_type   'empirical - DIFABS'
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             2448
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.953
_refine_ls_goodness_of_fit_obs   1.151
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_restrained_S_obs      1.151
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_obs          0.0920
_refine_ls_shift/esd_max         -0.160
_refine_ls_shift/esd_mean        0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2424
_refine_ls_wR_factor_obs         0.1958
_reflns_number_observed          1646
_reflns_number_total             3443
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            c7sc00209b2.cif
_cod_data_source_block           Compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        5095.4(23)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1545987
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
N1 N 0.2022(5) 1.5708(12) -0.0416(5) 0.040(3) Uani 1 d .
N2 N 0.2619(5) 1.6831(12) 0.0849(5) 0.037(3) Uani 1 d .
C3 C 0.2969(7) 1.7490(14) 0.1427(7) 0.040(4) Uani 1 d .
C4 C 0.1717(6) 1.6244(13) -0.1504(6) 0.032(3) Uani 1 d .
C5 C 0.1691(6) 1.5425(13) -0.1047(7) 0.036(4) Uani 1 d .
C6 C 0.1352(7) 1.4166(13) -0.1163(7) 0.041(4) Uani 1 d .
H6 H 0.1108(7) 1.3746(13) -0.1553(7) 0.050 Uiso 1 calc R
C7 C 0.1448(7) 1.3701(14) -0.0613(7) 0.049(4) Uani 1 d .
H7 H 0.1277(7) 1.2902(14) -0.0547(7) 0.059 Uiso 1 calc R
C8 C 0.1874(6) 1.4678(15) -0.0126(6) 0.035(4) Uani 1 d .
C9 C 0.2059(6) 1.4604(15) 0.0530(7) 0.037(4) Uani 1 d .
C10 C 0.2432(7) 1.5609(16) 0.0981(7) 0.043(4) Uani 1 d .
C11 C 0.2642(7) 1.5523(17) 0.1636(7) 0.051(4) Uani 1 d .
H11 H 0.2566(7) 1.4793(17) 0.1838(7) 0.061 Uiso 1 calc R
C12 C 0.2979(7) 1.6709(14) 0.1920(7) 0.039(4) Uani 1 d .
H12 H 0.3172(7) 1.6944(14) 0.2345(7) 0.047 Uiso 1 calc R
C13 C 0.1319(4) 1.5731(10) -0.2189(3) 0.043(4) Uani 1 d G
C14 C 0.0712(4) 1.6181(9) -0.2554(4) 0.051(4) Uani 1 d G
H14 H 0.0548(6) 1.6810(13) -0.2389(6) 0.062 Uiso 1 calc R
C15 C 0.0350(3) 1.5689(11) -0.3166(4) 0.048(4) Uani 1 d G
H15 H -0.0056(4) 1.5990(16) -0.3410(6) 0.058 Uiso 1 calc R
C16 C 0.0596(5) 1.4749(11) -0.3413(3) 0.056(5) Uani 1 d G
C17 C 0.1203(5) 1.4299(9) -0.3048(4) 0.054(5) Uani 1 d G
H17 H 0.1367(7) 1.3670(13) -0.3214(6) 0.065 Uiso 1 calc R
C18 C 0.1564(4) 1.4790(10) -0.2437(4) 0.059(5) Uani 1 d G
H18 H 0.1970(4) 1.4489(15) -0.2193(6) 0.071 Uiso 1 calc R
Br19 Br 0.01144(10) 1.4079(2) -0.42338(9) 0.0867(8) Uani 1 d .
C20 C 0.1876(5) 1.3304(8) 0.0737(4) 0.039(4) Uani 1 d G
C21 C 0.2109(4) 1.1997(10) 0.0722(5) 0.056(5) Uani 1 d G
H21 H 0.2375(6) 1.1900(15) 0.0562(7) 0.068 Uiso 1 calc R
C22 C 0.1946(5) 1.0836(8) 0.0945(5) 0.048(4) Uani 1 d G
H22 H 0.2102(7) 0.9962(9) 0.0935(7) 0.057 Uiso 1 calc R
C23 C 0.1549(5) 1.0981(8) 0.1184(4) 0.046(4) Uani 1 d G
C24 C 0.1316(4) 1.2287(10) 0.1200(5) 0.054(5) Uani 1 d G
H24 H 0.1051(6) 1.2384(14) 0.1359(7) 0.065 Uiso 1 calc R
C25 C 0.1480(4) 1.3449(8) 0.0976(5) 0.045(4) Uani 1 d G
H25 H 0.1324(6) 1.4323(9) 0.0987(7) 0.055 Uiso 1 calc R
Br26 Br 0.14002(10) 0.9413(2) 0.15451(9) 0.0718(7) Uani 1 d .
Zn27 Zn 0.2500 1.7500 0.0000 0.0509(8) Uani 1 d S
N3 N 0.1476(7) 1.8502(13) -0.0292(7) 0.063(4) Uani 1 d .
C28 C 0.1267(10) 1.9580(17) -0.0656(9) 0.072(6) Uani 1 d .
H28 H 0.1514(10) 1.9951(17) -0.0804(9) 0.086 Uiso 1 calc R
C29 C 0.0719(9) 2.0216(19) -0.0841(10) 0.082(7) Uani 1 d .
H29 H 0.0605(9) 2.1025(19) -0.1083(10) 0.098 Uiso 1 calc R
C30 C 0.0347(10) 1.9625(25) -0.0660(11) 0.095(7) Uani 1 d .
H30 H -0.0042(10) 2.0003(25) -0.0792(11) 0.114 Uiso 1 calc R
C31 C 0.0540(10) 1.8445(25) -0.0273(10) 0.093(7) Uani 1 d .
H31 H 0.0292(10) 1.8033(25) -0.0136(10) 0.112 Uiso 1 calc R
C32 C 0.1108(11) 1.7923(19) -0.0106(11) 0.085(7) Uani 1 d .
H32 H 0.1246(11) 1.7133(19) 0.0148(11) 0.103 Uiso 1 calc R
N4 N 0.0000 0.0737(21) 0.2500 0.072(6) Uani 1 d S
C33 C 0.0458(10) 0.0013(24) 0.2513(11) 0.094(8) Uani 1 d .
H33 H 0.0785(10) 0.0491(24) 0.2520(11) 0.113 Uiso 1 calc R
C34 C 0.0466(9) -0.1397(25) 0.2518(9) 0.084(7) Uani 1 d .
H34 H 0.0798(9) -0.1867(25) 0.2533(9) 0.101 Uiso 1 calc R
C35 C 0.0000 -0.2131(34) 0.2500 0.106(13) Uani 1 d S
H35 H 0.0000 -0.3101(34) 0.2500 0.127 Uiso 1 calc SR
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C5 N1 C8 106.0(11) . .
C5 N1 Zn27 127.0(9) . .
C8 N1 Zn27 126.0(9) . .
C10 N2 C3 105.4(11) . .
C10 N2 Zn27 128.2(10) . .
C3 N2 Zn27 126.1(9) . .
N2 C3 C4 123.5(12) . 7_585
N2 C3 C12 111.4(13) . .
C4 C3 C12 125.1(13) 7_585 .
C3 C4 C5 128.8(12) 7_585 .
C3 C4 C13 115.6(11) 7_585 .
C5 C4 C13 115.5(11) . .
N1 C5 C4 123.5(12) . .
N1 C5 C6 111.0(13) . .
C4 C5 C6 125.5(13) . .
C7 C6 C5 107.3(13) . .
C6 C7 C8 107.5(13) . .
N1 C8 C9 126.7(13) . .
N1 C8 C7 108.2(12) . .
C9 C8 C7 124.9(13) . .
C10 C9 C8 124.0(13) . .
C10 C9 C20 119.8(12) . .
C8 C9 C20 116.0(12) . .
N2 C10 C9 125.1(13) . .
N2 C10 C11 110.1(14) . .
C9 C10 C11 124.8(13) . .
C12 C11 C10 108.0(14) . .
C11 C12 C3 105.1(14) . .
C14 C13 C18 120.0 . .
C14 C13 C4 120.2(8) . .
C18 C13 C4 119.8(8) . .
C15 C14 C13 120.0 . .
C14 C15 C16 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 Br19 119.6(7) . .
C15 C16 Br19 120.4(7) . .
C16 C17 C18 120.0 . .
C17 C18 C13 120.0 . .
C21 C20 C25 120.0 . .
C21 C20 C9 122.4(8) . .
C25 C20 C9 117.5(8) . .
C22 C21 C20 120.0 . .
C21 C22 C23 120.0 . .
C24 C23 C22 120.0 . .
C24 C23 Br26 121.6(6) . .
C22 C23 Br26 118.2(6) . .
C23 C24 C25 120.0 . .
C24 C25 C20 120.0 . .
N1 Zn27 N1 179.998(2) . 7_585
N1 Zn27 N2 90.3(4) . 7_585
N1 Zn27 N2 89.7(4) 7_585 7_585
N1 Zn27 N2 89.7(4) . .
N1 Zn27 N2 90.3(4) 7_585 .
N2 Zn27 N2 180.000(1) 7_585 .
N1 Zn27 N3 94.6(4) . 7_585
N1 Zn27 N3 85.4(4) 7_585 7_585
N2 Zn27 N3 91.0(5) 7_585 7_585
N2 Zn27 N3 89.0(5) . 7_585
N1 Zn27 N3 85.4(4) . .
N1 Zn27 N3 94.6(4) 7_585 .
N2 Zn27 N3 89.0(5) 7_585 .
N2 Zn27 N3 91.0(5) . .
N3 Zn27 N3 179.999(1) 7_585 .
C28 N3 C32 117.3(18) . .
C28 N3 Zn27 120.6(13) . .
C32 N3 Zn27 122.0(13) . .
N3 C28 C29 125.5(19) . .
C30 C29 C28 117.0(18) . .
C29 C30 C31 120.3(19) . .
C32 C31 C30 117.1(19) . .
N3 C32 C31 122.6(19) . .
C33 N4 C33 117.0(24) . 6_556
N4 C33 C34 122.0(21) . .
C35 C34 C33 121.0(24) . .
C34 C35 C34 116.9(31) . 6_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C5 1.37(2) .
N1 C8 1.37(2) .
N1 Zn27 2.049(11) .
N2 C10 1.36(2) .
N2 C3 1.39(2) .
N2 Zn27 2.054(10) .
C3 C4 1.41(2) 7_585
C3 C12 1.41(2) .
C4 C3 1.41(2) 7_585
C4 C5 1.40(2) .
C4 C13 1.545(14) .
C5 C6 1.42(2) .
C6 C7 1.32(2) .
C7 C8 1.47(2) .
C8 C9 1.44(2) .
C9 C10 1.41(2) .
C9 C20 1.501(15) .
C10 C11 1.42(2) .
C11 C12 1.38(2) .
C13 C14 1.39 .
C13 C18 1.39 .
C14 C15 1.39 .
C15 C16 1.39 .
C16 C17 1.39 .
C16 Br19 1.867(7) .
C17 C18 1.39 .
C20 C21 1.39 .
C20 C25 1.39 .
C21 C22 1.39 .
C22 C23 1.39 .
C23 C24 1.39 .
C23 Br26 1.875(7) .
C24 C25 1.39 .
Zn27 N1 2.049(11) 7_585
Zn27 N2 2.054(10) 7_585
Zn27 N3 2.483(15) 7_585
Zn27 N3 2.483(15) .
N3 C28 1.29(2) .
N3 C32 1.34(2) .
C28 C29 1.36(2) .
C29 C30 1.34(2) .
C30 C31 1.40(3) .
C31 C32 1.36(2) .
N4 C33 1.33(2) .
N4 C33 1.33(2) 6_556
C33 C34 1.35(3) .
C34 C35 1.34(2) .
C35 C34 1.34(2) 6_556
