#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/98/2009894.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_2009894
loop_
_publ_author_name
'Toupet, L.'
'Legrand, N.'
'Bondon, A.'
'Simonneaux, G.'
_publ_section_title
;
 [meso-5,10,15,20-Tetrakis(4-methoxyphenyl)porphinato]bis(trimethyl
 phosphito)iron(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1014
_journal_page_last               1016
_journal_paper_doi               10.1107/S0108270193011102
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C54 H54 Fe1 N4 O10 P2'
_chemical_formula_sum            'C54 H54 Fe N4 O10 P2'
_chemical_formula_weight         1036.9
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   21.122(3)
_cell_length_b                   20.705(6)
_cell_length_c                   11.610(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     5077(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4879
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.32
_refine_diff_density_min         0.05
_refine_ls_goodness_of_fit_obs   1.9
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     404
_refine_ls_number_reflns         2362
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.6
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(I) + (0.04Fₒ²)²]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          2362
_reflns_number_total             4879
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            pa1063.cif
_cod_data_source_block           pa1063_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(I) +
(0.04F~o~^2^)^2^]^1/2^' 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^(I) + (0.04F~o~^2^)^2^]^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5078(2)
_cod_original_formula_sum        'C54 H54 Fe1 N4 O10 P2'
_cod_database_code               2009894
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe .000 .000 .000
P .02225(7) -.00583(8) .18960(10)
O1 .3848(2) -.1798(2) -.1424(4)
O2 .1631(2) .4049(2) .0290(4)
O3 -.0149(2) -.0598(2) .2545(4)
O4 .0264(2) .0544(3) .2704(4)
O5 .0939(2) -.0314(4) .2184(4)
N1 .0871(2) .0343(2) -.0263(4)
N2 .0327(2) -.0899(2) -.0166(4)
C1 .0670(2) .1504(2) -.0053(5)
C2 .1064(2) .0978(3) -.0247(5)
C3 .1731(3) .1020(3) -.0488(5)
C4 .1943(3) .0424(3) -.0649(5)
C5 .1414(2) -.0011(3) -.0499(4)
C6 .1451(2) -.0674(3) -.0549(5)
C7 .0938(2) -.1086(2) -.0379(5)
C8 .0975(3) -.1778(3) -.0456(5)
C9 .0390(3) -.2008(3) -.0307(5)
C10 -.0023(3) -.1463(2) -.0118(5)
C11 .0963(2) .2166(2) .0015(5)
C12 .0902(3) .2610(3) -.0862(5)
C13 .1138(3) .3230(3) -.0746(6)
C14 .1434(3) .3413(3) .0251(5)
C15 .1519(3) .2979(3) .1107(6)
C16 .1275(3) .2362(3) .0986(6)
C17 .1834(4) .4280(3) .1383(7)
C18 .2084(2) -.0975(3) -.0803(5)
C19 .2559(3) -.0978(3) .0009(6)
C20 .3143(3) -.1257(3) -.0230(5)
C21 .3256(3) -.1540(3) -.1283(5)
C22 .2790(3) -.1548(3) -.2089(6)
C23 .2214(3) -.1266(3) -.1841(6)
C24 .4018(3) -.1984(4) -.2551(7)
C25 -.0032(4) -.0753(4) .3754(6)
C26 -.0314(3) .0911(5) .2976(7)
C27 .1447(3) .0081(3) .2449(6)
H3 .195(3) .141(3) -.055(5)
H4 .231(2) .030(2) -.083(5)
H8 .129(2) -.202(2) -.054(5)
H9 .026(2) -.243(3) -.031(5)
H12 .072(2) .247(3) -.152(5)
H13 .113(2) .352(3) -.132(5)
H15 .166(2) .305(3) .179(5)
H16 .136(3) .208(3) .153(5)
H17A .221(2) .403(3) .162(5)
H17B .150(2) .420(3) .206(5)
H17C .189(3) .474(2) .127(5)
H19 .252(3) -.076(2) .074(5)
H20 .344(2) -.127(3) .033(5)
H22 .283(2) -.171(3) -.281(5)
H23 .194(3) -.131(3) -.232(5)
H24A .377(2) -.235(2) -.278(5)
H24B .435(3) -.217(2) -.245(5)
H24C .396(2) -.168(3) -.311(5)
H25A -.038(2) -.057(3) .417(5)
H25B .038(2) -.054(3) .393(5)
H25C -.023(2) -.121(3) .377(5)
H26A -.036(2) .095(3) .372(5)
H26B -.067(3) .070(3) .266(5)
H26C -.028(3) .133(3) .260(5)
H27A .154(2) .046(3) .194(5)
H27B .140(2) .017(3) .324(5)
H27C .184(3) -.021(2) .250(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
P Fe N1 88.60(10) yes
P Fe N1' 91.40(10) yes
P Fe N2 88.40(10) yes
P Fe N2' 91.60(10) yes
N1 Fe N2 89.9(2) yes
N1 Fe N2' 90.1(2) yes
C2 N1 C5 105.2(4) yes
C7 N2 C10 105.8(4) yes
C2 C1 C10' 124.5(5) yes
N1 C2 C1 125.0(5) yes
N1 C2 C3 110.2(5) yes
C1 C2 C3 124.8(5) yes
C2 C3 C4 107.5(5) yes
C3 C4 C5 107.6(5) yes
N1 C5 C4 109.4(5) yes
N1 C5 C6 125.6(5) yes
C4 C5 C6 125.0(5) yes
C5 C6 C7 124.1(5) yes
N2 C7 C6 125.9(5) yes
N2 C7 C8 110.1(5) yes
C6 C7 C8 124.0(5) yes
C7 C8 C9 107.2(5) yes
C8 C9 C10 107.5(5) yes
N2 C10 C1' 125.8(5) yes
N2 C10 C9 109.4(5) yes
C1' C10 C9 124.8(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe P 2.255(2) yes
Fe N1 1.996(4) yes
Fe N2 1.995(4) yes
N1 C2 1.376(6) yes
N1 C5 1.388(7) yes
N2 C7 1.370(7) yes
N2 C10' 1.382(6) yes
C1 C2 1.390(7) yes
C1 C10' 1.384(8) yes
C1 C11 1.505(7) yes
C2 C3 1.438(7) yes
C3 C4 1.326(8) yes
C4 C5 1.445(8) yes
C5 C6 1.376(8) yes
C6 C7 1.393(8) yes
C6 C18 1.505(7) yes
C7 C8 1.439(7) yes
C8 C9 1.335(8) yes
C9 C10 1.442(7) yes
