#------------------------------------------------------------------------------
#$Date: 2017-01-30 16:01:18 +0200 (Mon, 30 Jan 2017) $
#$Revision: 191095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/59/2005905.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_2005905
loop_
_publ_author_name
'Gerber, T. I. A.'
'Perils, J.'
'Du Preez, J. G. H.'
'Bandoli, G.'
_publ_section_title
;Chelation of 2,6-Bis(hydroxymethyl)pyridine in
 cis-Dichloro(triphenylphosphine-P)[2-(oxymethylene-O)-6-(hydroxymethyl)pyridine-N]oxorhenium(V)--Water
 (2/1)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              217
_journal_page_last               219
_journal_paper_doi               10.1107/S0108270196013030
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '2[Re Cl2 O (C7 H8 N O2) (C18 H15 P)], H2 O'
_chemical_formula_sum            'C50 H48 Cl4 N2 O7 P2 Re2'
_chemical_formula_weight         1365.0
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                   16.331(6)
_cell_length_b                   29.61(1)
_cell_length_c                   10.854(5)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    296
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     5249(4)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1987)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL-Plus
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5162
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 250
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.923
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type
'empirical (four \y scans) (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.87
_refine_diff_density_min         -1.67
_refine_ls_abs_structure_details 'Flack (1983) = -0.003(19)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.85
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     419
_refine_ls_number_reflns         3741
_refine_ls_R_factor_obs          0.0443
_refine_ls_shift/esd_max         0.48
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.0049F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0597
_reflns_number_observed          3741
_reflns_number_total             4880
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            ab1373.cif
_cod_data_source_block           ab1373a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

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 '1/[\s^2^(F)+0.0049F^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^(F)+0.0049F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005905
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2+x,1/2-y,z
1/2-x,1/2+y,1/2+z
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
Re(1) Re .1750(1) .8734(1) .7302 .039(1)
Cl(1A) Cl .0859(3) .9386(2) .7335(9) .061(2)
Cl(2A) Cl .1424(3) .8650(2) .5201(7) .060(2)
P(1A) P .2647(2) .8065(1) .7183(7) .034(1)
O(1A) O .1096(7) .8371(4) .7967(15) .050(5)
O(2A) O .2711(8) .9074(5) .6869(13) .047(5)
O(3A) O .0712(10) .8908(7) 1.1470(18) .075(7)
N(1A) N .2264(10) .8964(5) .9072(18) .045(6)
C(1A) C .1925(12) .8956(6) 1.016(2) .044(7)
C(2A) C .2381(15) .9063(8) 1.121(2) .060(9)
C(3A) C .3192(16) .9204(9) 1.108(2) .065(10)
C(4A) C .3493(14) .9231(7) .997(3) .052(8)
C(5A) C .3064(10) .9130(6) .896(2) .040(6)
C(6A) C .3342(11) .9181(6) .766(2) .042(6)
C(7A) C .1013(13) .8874(10) 1.030(2) .077(10)
C(8A) C .2070(10) .7543(10) .721(2) .040(4)
C(9A) C .2275(10) .7184(5) .7975(16) .030(4)
C(10A) C .1876(13) .6782(7) .788(2) .051(5)
C(11A) C .1219(12) .6718(6) .707(2) .044(5)
C(12A) C .1008(13) .7096(7) .637(2) .049(5)
C(13A) C .1409(12) .7489(7) .641(2) .042(5)
C(14A) C .3310(14) .8038(7) .8486(18) .034(5)
C(15A) C .3008(11) .8001(6) .9699(17) .035(4)
C(16A) C .3493(13) .8039(7) 1.066(2) .049(6)
C(17A) C .4300(13) .8099(8) 1.057(2) .044(5)
C(18A) C .4643(15) .8142(8) .938(2) .052(6)
C(19A) C .4146(13) .8105(7) .838(2) .046(5)
C(20A) C .3316(3) .8001(7) .5850(17) .031(5)
C(21A) C .3653(13) .7551(8) .563(2) .053(6)
C(22A) C .4205(14) .7484(8) .467(2) .055(6)
C(23A) C .4376(15) .7850(9) .388(2) .057(6)
C(24A) C .4053(16) .8274(9) .410(2) .061(6)
C(25A) C .3508(12) .8351(7) .5115(19) .043(5)
Re(2) Re .6286(1) .9172(1) .2141(1) .040(1)
Cl(1B) Cl .5233(3) .9752(2) .2146(10) .070(2)
Cl(2B) Cl .5990(3) .9056(2) .0051(7) .060(2)
P(1B) P .7395(2) .8610(2) .2095(6) .031(1)
O(1B) O .5741(7) .8768(4) .2769(12) .045(4)
O(2B) O .7104(9) .9588(5) .1769(16) .065(6)
O(3B) O .5155(13) .9214(7) .628(2) .097(8)
N(1B) N .6690(10) .9449(5) .3928(18) .041(6)
C(1B) C .6353(14) .9400(7) .501(2) .051(8)
C(2B) C .6738(16) .9531(8) .609(3) .073(10)
C(3B) C .7458(19) .9751(9) .600(3) .077(11)
C(4B) C .7794(16) .9818(8) .483(3) .080(12)
C(5B) C .7390(13) .9677(7) .383(3) .058(8)
C(6B) C .7691(12) .9746(6) .2510(17) .045(7)
C(7B) C .5471(16) .9160(11) .509(3) .100(14)
C(8B) C .6997(9) .8043(5) .227(3) .034(3)
C(9B) C .7200(12) .7719(7) .308(2) .041(5)
C(10B) C .6869(14) .7314(9) .310(2) .064(6)
C(11B) C .6312(11) .7170(6) .226(3) .050(4)
C(12B) C .6129(13) .7477(7) .1270(19) .043(5)
C(13B) C .6462(12) .7891(8) .129(2) .049(6)
C(14B) C .8048(13) .8605(7) .0721(19) .038(5)
C(15B) C .8520(13) .8222(7) .053(2) .048(5)
C(16B) C .9095(15) .8206(8) -.044(2) .061(6)
C(17B) C .9169(16) .8563(9) -.113(2) .060(7)
C(18B) C .8701(16) .8933(9) -.099(2) .061(6)
C(19B) C .8153(13) .8961(7) .000(2) .047(5)
C(20B) C .8101(13) .8656(7) .3391(19) .036(5)
C(21B) C .7833(13) .8605(7) .455(2) .045(5)
C(22B) C .8330(15) .8673(8) .552(2) .055(6)
C(23B) C .9124(17) .8809(9) .539(2) .057(6)
C(24B) C .9445(16) .8850(8) .416(2) .060(6)
C(25B) C .8921(14) .8783(7) .319(2) .051(6)
OW O .0596(16) .9793(9) .208(3) .063(7)
H(2AA) H .2144 .9039 1.2019 ?
H(3AA) H .3531 .9259 1.1791 ?
H(4AA) H .4015 .9373 .9841 ?
H(6AA) H .3794 .8981 .7513 ?
H(6AB) H .3531 .9486 .7545 ?
H(7AA) H .0975 .8555 1.0155 ?
H(7AB) H .0691 .9026 .9682 ?
H(9AA) H .2707 .7222 .8565 ?
H(10A) H .2023 .6537 .8412 ?
H(11A) H .0933 .6435 .7018 ?
H(12A) H .0576 .7058 .5782 ?
H(13A) H .1262 .7734 .5876 ?
H(15A) H .2431 .7951 .9793 ?
H(16A) H .3260 .8012 1.1465 ?
H(17A) H .4644 .8121 1.1289 ?
H(18A) H .5221 .8191 .9291 ?
H(19A) H .4380 .8131 .7570 ?
H(21A) H .3512 .7306 .6172 ?
H(22A) H .4436 .7190 .4536 ?
H(23A) H .4748 .7800 .3212 ?
H(24A) H .4194 .8519 .3561 ?
H(25A) H .3277 .8645 .5247 ?
H(2BA) H .6504 .9479 .6891 ?
H(3BA) H .7754 .9851 .6717 ?
H(4BA) H .8303 .9974 .4697 ?
H(6BA) H .8199 .9589 .2390 ?
H(6BB) H .7789 1.0063 .2393 ?
H(7BA) H .5540 .8843 .4932 ?
H(7BB) H .5115 .9282 .4475 ?
H(9BA) H .7570 .7810 .3717 ?
H(10B) H .7005 .7107 .3756 ?
H(11B) H .6077 .6873 .2266 ?
H(12B) H .5759 .7386 .0629 ?
H(13B) H .6327 .8098 .0640 ?
H(15B) H .8453 .7966 .1067 ?
H(16B) H .9417 .7939 -.0568 ?
H(17B) H .9558 .8552 -.1797 ?
H(18B) H .8767 .9189 -.1526 ?
H(19B) H .7831 .9228 .0131 ?
H(21B) H .7275 .8516 .4683 ?
H(22B) H .8130 .8633 .6340 ?
H(23B) H .9481 .8859 .6080 ?
H(24B) H 1.0003 .8939 .4031 ?
H(25B) H .9121 .8823 .2371 ?
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
Cl(1A) Re(1) Cl(2A) 87.8(3) no
Cl(1A) Re(1) P(1A) 177.8(3) no
Cl(1A) Re(1) O(1A) 97.1(4) no
Cl(1A) Re(1) O(2A) 94.4(4) no
Cl(1A) Re(1) N(1A) 88.2(5) no
Cl(2A) Re(1) P(1A) 89.9(2) no
Cl(2A) Re(1) O(1A) 101.8(6) no
Cl(2A) Re(1) O(2A) 90.2(4) no
Cl(2A) Re(1) N(1A) 164.3(5) no
P(1A) Re(1) O(1A) 83.4(4) no
P(1A) Re(1) O(2A) 85.6(4) no
P(1A) Re(1) N(1A) 93.9(4) no
O(1A) Re(1) O(2A) 163.7(6) no
O(1A) Re(1) N(1A) 93.8(7) no
O(2A) Re(1) N(1A) 75.0(6) no
Cl(1B) Re(2) Cl(2B) 87.7(3) no
Cl(1B) Re(2) P(1B) 177.4(2) no
Cl(1B) Re(2) O(1B) 97.5(5) no
Cl(1B) Re(2) O(2B) 92.3(5) no
Cl(1B) Re(2) N(1B) 87.0(5) no
Cl(2B) Re(2) P(1B) 91.9(2) no
Cl(2B) Re(2) O(1B) 100.6(5) no
Cl(2B) Re(2) O(2B) 92.0(6) no
Cl(2B) Re(2) N(1B) 165.2(5) no
P(1B) Re(2) O(1B) 85.1(4) no
P(1B) Re(2) O(2B) 85.1(5) no
P(1B) Re(2) N(1B) 92.8(4) no
O(1B) Re(2) O(2B) 164.3(7) no
O(1B) Re(2) N(1B) 93.9(6) no
O(2B) Re(2) N(1B) 74.4(7) no
Re(1) P(1A) C(8A) 112.1(5) no
Re(1) P(1A) C(20A) 118.7(7) no
Re(1) O(2A) C(6A) 125.0(10) no
C(1A) N(1A) C(5A) 119(2) no
C(2A) C(1A) C(7A) 118(2) no
C(3A) C(4A) C(5A) 123(2) no
C(4A) C(5A) C(6A) 126(2) no
P(1A) C(8A) C(9A) 122(2) no
C(8A) C(9A) C(10A) 120(2) no
C(11A) C(12A) C(13A) 124(2) no
P(1A) C(14A) C(19A) 122(2) no
C(15A) C(16A) C(17A) 124(2) no
C(14A) C(19A) C(18A) 122(2) no
C(21A) C(20A) C(25A) 121(2) no
C(22A) C(23A) C(24A) 121(2) no
Re(2) P(1B) C(8B) 111.1(5) no
Re(2) P(1B) C(20B) 113.5(7) no
Re(2) O(2B) C(6B) 128.0(10) no
C(1B) N(1B) C(5B) 119(2) no
C(2B) C(1B) C(7B) 119(2) no
C(3B) C(4B) C(5B) 120(2) no
C(4B) C(5B) C(6B) 124(2) no
P(1B) C(8B) C(9B) 130(2) no
C(8B) C(9B) C(10B) 125(2) no
C(11B) C(12B) C(13B) 119(2) no
P(1B) C(14B) C(19B) 123(2) no
C(15B) C(16B) C(17B) 118(2) no
C(14B) C(19B) C(18B) 119(2) no
C(21B) C(20B) C(25B) 119(2) no
C(22B) C(23B) C(24B) 118(2) no
Re(1) P(1A) C(14A) 110.8(7) no
C(8A) P(1A) C(20A) 104.0(10) no
Re(1) N(1A) C(1A) 128.0(10) no
N(1A) C(1A) C(2A) 121(2) no
C(1A) C(2A) C(3A) 119(2) no
N(1A) C(5A) C(4A) 120(2) no
O(2A) C(6A) C(5A) 110.0(10) no
P(1A) C(8A) C(13A) 120(2) no
C(9A) C(10A) C(11A) 122(2) no
C(8A) C(13A) C(12A) 120(2) no
C(15A) C(14A) C(19A) 116(2) no
C(16A) C(17A) C(18A) 118(2) no
P(1A) C(20A) C(21A) 117(2) no
C(20A) C(21A) C(22A) 120(2) no
C(23A) C(24A) C(25A) 121(2) no
Re(2) P(1B) C(14B) 116.8(7) no
C(8B) P(1B) C(20B) 102.0(10) no
Re(2) N(1B) C(1B) 129.0(10) no
N(1B) C(1B) C(2B) 123(2) no
C(1B) C(2B) C(3B) 118(3) no
N(1B) C(5B) C(4B) 121(2) no
O(2B) C(6B) C(5B) 107(2) no
P(1B) C(8B) C(13B) 115(2) no
C(9B) C(10B) C(11B) 123(2) no
C(8B) C(13B) C(12B) 123(2) no
C(15B) C(14B) C(19B) 120(2) no
C(16B) C(17B) C(18B) 123(2) no
P(1B) C(20B) C(21B) 121(2) no
C(20B) C(21B) C(22B) 121(2) no
C(23B) C(24B) C(25B) 118(2) no
C(8A) P(1A) C(14A) 105.0(10) no
C(14A) P(1A) C(20A) 105.0(10) no
Re(1) N(1A) C(5A) 113.0(10) no
N(1A) C(1A) C(7A) 121(2) no
C(2A) C(3A) C(4A) 118(2) no
N(1A) C(5A) C(6A) 114(2) no
O(3A) C(7A) C(1A) 116(2) no
C(9A) C(8A) C(13A) 118(2) no
C(10A) C(11A) C(12A) 115(2) no
P(1A) C(14A) C(15A) 122(2) no
C(14A) C(15A) C(16A) 122(2) no
C(17A) C(18A) C(19A) 119(2) no
P(1A) C(20A) C(25A) 122(2) no
C(21A) C(22A) C(23A) 118(2) no
C(20A) C(25A) C(24A) 119(2) no
C(8B) P(1B) C(14B) 107.0(10) no
C(14B) P(1B) C(20B) 105.1(9) no
Re(2) N(1B) C(5B) 112(2) no
N(1B) C(1B) C(7B) 119(2) no
C(2B) C(3B) C(4B) 118(3) no
N(1B) C(5B) C(6B) 115(2) no
O(3B) C(7B) C(1B) 110(2) no
C(9B) C(8B) C(13B) 114(2) no
C(10B) C(11B) C(12B) 116(2) no
P(1B) C(14B) C(15B) 117(2) no
C(14B) C(15B) C(16B) 120(2) no
C(17B) C(18B) C(19B) 120(2) no
P(1B) C(20B) C(25B) 120(2) no
C(21B) C(22B) C(23B) 123(2) no
C(20B) C(25B) C(24B) 121(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re(1) . Cl(1A) . 2.418(5) no
Re(1) . Cl(2A) . 2.355(7) no
Re(1) . P(1A) . 2.468(4) no
Re(1) . O(1A) . 1.680(13) no
Re(1) . O(2A) . 1.923(13) no
Re(1) . N(1A) . 2.205(18) no
Re(2) . Cl(1B) . 2.428(5) no
Re(2) . Cl(2B) . 2.345(7) no
Re(2) . P(1B) . 2.461(4) no
Re(2) . O(1B) . 1.639(13) no
Re(2) . O(2B) . 1.862(14) no
Re(2) . N(1B) . 2.206(18) no
P(1A) . C(8A) . 1.81(2) no
P(1A) . C(20A) . 1.82(2) no
O(3A) . C(7A) . 1.37(3) no
N(1A) . C(5A) . 1.40(2) no
C(1A) . C(7A) . 1.52(3) no
C(3A) . C(4A) . 1.31(4) no
C(5A) . C(6A) . 1.50(3) no
C(8A) . C(13A) . 1.39(3) no
C(10A) . C(11A) . 1.40(3) no
C(12A) . C(13A) . 1.34(3) no
C(14A) . C(19A) . 1.38(3) no
C(16A) . C(17A) . 1.33(3) no
C(18A) . C(19A) . 1.36(3) no
C(20A) . C(25A) . 1.34(3) no
C(22A) . C(23A) . 1.41(4) no
C(24A) . C(25A) . 1.43(3) no
P(1B) . C(8B) . 1.81(2) no
P(1B) . C(20B) . 1.82(2) no
O(3B) . C(7B) . 1.39(4) no
N(1B) . C(5B) . 1.33(3) no
C(1B) . C(7B) . 1.61(4) no
C(3B) . C(4B) . 1.40(4) no
C(5B) . C(6B) . 1.53(3) no
C(8B) . C(13B) . 1.45(3) no
C(10B) . C(11B) . 1.36(4) no
C(12B) . C(13B) . 1.34(3) no
C(14B) . C(19B) . 1.32(3) no
C(16B) . C(17B) . 1.30(4) no
C(18B) . C(19B) . 1.40(3) no
C(20B) . C(25B) . 1.41(3) no
C(22B) . C(23B) . 1.36(4) no
C(24B) . C(25B) . 1.37(3) no
P(1A) . C(14A) . 1.78(2) no
O(2A) . C(6A) . 1.38(2) no
N(1A) . C(1A) . 1.30(3) no
C(1A) . C(2A) . 1.40(4) no
C(2A) . C(3A) . 1.40(4) no
C(4A) . C(5A) . 1.33(3) no
C(8A) . C(9A) . 1.39(3) no
C(9A) . C(10A) . 1.36(3) no
C(11A) . C(12A) . 1.40(3) no
C(14A) . C(15A) . 1.41(3) no
C(15A) . C(16A) . 1.31(3) no
C(17A) . C(18A) . 1.41(3) no
C(20A) . C(21A) . 1.46(3) no
C(21A) . C(22A) . 1.40(3) no
C(23A) . C(24A) . 1.38(4) no
P(1B) . C(14B) . 1.83(2) no
O(2B) . C(6B) . 1.34(2) no
N(1B) . C(1B) . 1.30(3) no
C(1B) . C(2B) . 1.39(4) no
C(2B) . C(3B) . 1.35(4) no
C(4B) . C(5B) . 1.34(4) no
C(8B) . C(9B) . 1.34(3) no
C(9B) . C(10B) . 1.32(3) no
C(11B) . C(12B) . 1.44(3) no
C(14B) . C(15B) . 1.38(3) no
C(15B) . C(16B) . 1.41(3) no
C(17B) . C(18B) . 1.35(4) no
C(20B) . C(21B) . 1.34(3) no
C(21B) . C(22B) . 1.34(3) no
C(23B) . C(24B) . 1.43(4) no
