#------------------------------------------------------------------------------
#$Date: 2018-06-14 04:32:00 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/09/2000916.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000916
loop_
_publ_author_name
'Habbou, A.'
'Lecomte, C.'
'Barbe, J. M.'
_publ_section_title
;
 Structure of
 tetracarbonyl[(2,3,7,8,12,13,17,18-octaethylporphinato)germanio(IV)]iron
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              921
_journal_page_last               923
_journal_paper_doi               10.1107/S0108270191012635
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C40 H44 Fe1 Ge1 N4 O4'
_chemical_formula_sum            'C40 H44 Fe Ge N4 O4'
_chemical_formula_weight         773.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                59.99(2)
_cell_angle_beta                 61.53(2)
_cell_angle_gamma                69.15(2)
_cell_formula_units_Z            2
_cell_length_a                   12.123(2)
_cell_length_b                   13.851(3)
_cell_length_c                   15.028(3)
_cell_volume                     1897.9(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.2054
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             804
_cod_data_source_file            pa0240.cif
_cod_data_source_block           pa0240a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        1897.9(7)
_cod_original_formula_sum        'C40 H44 Fe1 Ge1 N4 O4'
_cod_database_code               2000916
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ge .16719(7) .15717(7) .78078(7)
Fe .33030(10) .26523(9) .70004(9)
O(1) .2245(8) .4299(6) .5312(7)
O(2) .5234(6) .0818(6) .6481(7)
O(3) .2610(10) .2740(10) .9107(7)
O(4) .5290(9) .3978(8) .6066(8)
N(1) .1231(5) .1698(5) .6575(5)
N(2) .2528(6) -.0063(5) .7894(5)
N(3) .1169(6) .0803(5) .9514(5)
N(4) -.0101(6) .2576(5) .8181(5)
C(1) .0440(7) .2573(6) .6055(6)
C(2) .0672(7) .2556(7) .5031(6)
C(3) .1643(7) .1702(7) .4901(6)
C(4) .1969(7) .1167(6) .5861(6)
C(5) .2867(7) .0216(6) .6060(6)
C(6) .3100(7) -.0386(6) .7019(6)
C(7) .3969(7) -.1429(6) .7254(6)
C(8) .3945(7) -.1721(6) .8264(7)
C(9) .3054(7) -.0884(6) .8662(6)
C(10) .2753(8) -.0892(6) .9662(6)
C(11) .1874(7) -.0125(6) 1.0076(6)
C(12) .1562(7) -.0175(6) 1.1148(6)
C(13) .0635(7) .0710(6) 1.1262(6)
C(14) .0410(7) .1318(6) 1.0242(6)
C(15) -.0432(7) .2291(7) 1.0021(6)
C(16) -.0675(7) .2882(6) .9068(6)
C(17) -.1621(7) .3871(6) .8879(7)
C(18) -.1656(7) .4144(6) .7896(7)
C(19) -.0705(7) .3355(6) .7453(6)
C(20) -.0436(7) .3344(6) .6466(6)
C(25) -.0061(8) .3337(7) .4289(7)
C(26) -.1330(10) .2977(9) .4689(9)
C(27) .2237(8) .1305(7) .3977(6)
C(28) .1722(9) .0300(9) .4256(8)
C(29) .4666(8) -.2055(7) .6506(7)
C(30) .3840(10) -.2728(9) .6599(9)
C(31) .4716(9) -.2700(7) .8904(7)
C(32) .5698(9) -.2375(9) .9000(8)
C(33) .2209(9) -.1041(7) 1.1933(7)
C(34) .3480(10) -.0780(10) 1.1630(10)
C(35) -.0008(8) .1068(7) 1.2199(7)
C(36) .0520(10) .2037(9) 1.1981(8)
C(37) -.2341(8) .4466(7) .9655(7)
C(38) -.1530(10) .5170(10) .9540(10)
C(39) -.2556(8) .5048(7) .7361(7)
C(40) -.3710(10) .4616(9) .7640(10)
C(50) .2621(9) .3643(8) .6003(8)
C(51) .4435(8) .1512(8) .6717(8)
C(52) .2830(10) .2700(10) .8287(9)
C(53) .4500(10) .3468(9) .6417(8)
H(5) .324(7) -.005(6) .558(6)
H(10) .318(7) -.146(6) .010(6)
H(15) -.082(7) .258(6) .055(6)
H(20) -.082(7) .385(6) .609(6)
H(251) -.018(7) .409(6) .420(6)
H(252) .047(7) .333(6) .354(6)
H(261) -.187(9) .312(8) .541(8)
H(262) -.120(9) .214(8) .476(8)
H(263) -.171(9) .350(8) .421(8)
H(271) .208(7) .195(6) .330(6)
H(272) .313(7) .112(6) .376(6)
H(281) .085(9) .046(8) .436(8)
H(282) .220(9) .013(8) .359(8)
H(283) .181(9) -.032(8) .495(8)
H(291) .501(7) -.160(6) .586(6)
H(292) .537(7) -.261(6) .679(6)
H(301) .312(9) -.229(8) .649(8)
H(302) .422(9) -.308(8) .623(8)
H(303) .333(9) -.338(8) .761(8)
H(311) .414(7) -.314(6) .969(7)
H(312) .496(8) -.322(6) .868(7)
H(321) .616(8) -.308(8) .953(7)
H(322) .615(8) -.192(8) .852(8)
H(323) .536(9) -.182(8) .942(8)
H(331) .242(7) -.177(7) .185(7)
H(332) .169(7) -.105(7) .257(7)
H(341) .355(10) .006(9) .129(9)
H(342) .415(10) -.067(9) .073(9)
H(343) .383(10) -.113(9) .183(9)
H(351) -.085(7) .126(7) .230(6)
H(352) .013(7) .047(6) .277(6)
H(361) .056(9) .272(8) .120(8)
H(362) .148(9) .192(8) .173(8)
H(363) .019(7) .219(8) .253(8)
H(371) -.304(8) .488(7) .951(7)
H(372) -.264(8) .394(7) .040(7)
H(381) -.137(10) .565(9) .896(10)
H(382) -.074(10) .461(9) .977(9)
H(383) -.196(10) .553(9) 1.004(10)
H(391) -.280(7) .565(7) .762(7)
H(392) -.217(8) .533(7) .666(7)
H(401) -.361(10) .389(9) .767(9)
H(402) -.418(10) .505(9) .738(9)
H(403) -.423(9) .431(9) .850(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ge Fe 2.370(2)
Ge N(1) 2.072(9)
Ge N(2) 2.091(6)
Ge N(3) 2.077(6)
Ge N(4) 2.088(5)
Fe C(50) 1.770(10)
O(1) C(50) 1.150(10)
O(2) C(51) 1.160(10)
O(3) C(52) 1.16(2)
O(4) C(53) 1.15(2)
N(1) C(1) 1.391(9)
N(1) C(4) 1.380(10)
C(1) C(2) 1.440(10)
C(2) C(3) 1.360(10)
C(3) C(4) 1.430(10)
C(4) C(5) 1.380(10)
C(5) C(6) 1.370(10)
C(2) C(25) 1.500(10)
C(3) C(27) 1.510(10)
C(25) C(26) 1.52(2)
C(27) C(28) 1.51(2)
N(3) C(11) 1.383(9)
N(3) C(14) 1.380(10)
C(11) C(12) 1.440(10)
C(12) C(13) 1.360(10)
C(13) C(14) 1.440(10)
C(14) C(15) 1.360(10)
C(15) C(16) 1.360(10)
C(12) C(33) 1.500(10)
C(13) C(35) 1.480(10)
C(33) C(34) 1.51(2)
C(35) C(36) 1.51(2)
N(2) C(6) 1.380(10)
N(2) C(9) 1.380(10)
C(6) C(7) 1.442(9)
C(7) C(8) 1.350(10)
C(8) C(9) 1.430(10)
C(9) C(10) 1.360(10)
C(10) C(11) 1.370(10)
C(7) C(29) 1.510(10)
C(8) C(31) 1.510(10)
C(29) C(30) 1.51(2)
C(31) C(32) 1.50(2)
N(4) C(16) 1.380(10)
N(4) C(19) 1.380(10)
C(16) C(17) 1.440(10)
C(17) C(18) 1.35(2)
C(18) C(19) 1.440(10)
C(19) C(20) 1.360(10)
C(20) C(1) 1.370(10)
C(17) C(37) 1.51(2)
C(18) C(39) 1.500(10)
C(37) C(38) 1.52(2)
C(39) C(40) 1.50(2)
