#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/97/2009760.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_2009760
loop_
_publ_author_name
'Lebuis, A. -M.'
'Beauchamp, A. L.'
_publ_section_title
(OC-6-14)-(7-Azaindole)dichloro(ethoxo)oxo(triphenylphosphine)rhenium(V)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              882
_journal_page_last               884
_journal_paper_doi               10.1107/S0108270193011734
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C27 H26 Cl2 N2 O2 P Re'
_chemical_formula_weight         698.59
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV?
_cell_angle_alpha                71.27(3)
_cell_angle_beta                 74.01(2)
_cell_angle_gamma                64.28(2)
_cell_formula_units_Z            2
_cell_length_a                   10.075(2)
_cell_length_b                   10.170(3)
_cell_length_c                   15.015(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      21
_cell_measurement_theta_min      20
_cell_volume                     1295.8(6)
_diffrn_measurement_device       Enraf-Nonius
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9087
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         7
_exptl_absorpt_coefficient_mu    5.040
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_description       'Elongated prism'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.68
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.30
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3485
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.231
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0002F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          3485
_reflns_number_total             4545
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            br1050.cif
_cod_data_source_block           br1050_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0002F^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) +
0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C27 H26 Cl2 N2 O2 P1 Re1'
_cod_database_code               2009760
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
Re .32754(4) .40237(4) .27570(3)
Cl(1) .5742(3) .2481(3) .31832(18)
Cl(2) .0741(3) .5539(3) .25598(18)
P .3523(3) .2565(3) .16487(16)
O(1) .4008(7) .5154(7) .1866(4)
O(2) .2658(7) .2642(6) .3774(4)
N(1) .5204(8) .5849(9) .3147(5)
N(7) .3012(8) .5259(8) .3787(5)
C(2) .5847(12) .6614(11) .3392(8)
C(3) .5015(12) .7132(12) .4145(8)
C(4) .2580(12) .6839(12) .5138(8)
C(5) .1599(12) .6216(12) .5178(7)
C(6) .1843(11) .5463(11) .4493(7)
C(8) .3950(10) .5878(9) .3774(6)
C(9) .3784(11) .6688(10) .4429(7)
C(11) .5442(10) .1383(10) .1286(6)
C(12) .6178(11) .1604(11) .0365(7)
C(13) .7655(11) .0675(14) .0147(8)
C(14) .8400(10) -.0425(13) .0829(9)
C(15) .7673(11) -.0661(11) .1746(8)
C(16) .6207(10) .0214(10) .1986(7)
C(21) .2812(10) .3702(9) .0537(6)
C(22) .2261(13) .3115(11) .0064(7)
C(23) .1800(14) .3946(13) -.0797(8)
C(24) .1840(12) .5328(12) -.1181(7)
C(25) .2379(13) .5915(11) -.0727(8)
C(26) .2868(12) .5092(11) .0140(7)
C(31) .2548(9) .1279(9) .2129(6)
C(32) .1104(11) .1763(10) .2615(7)
C(33) .0281(12) .0888(13) .2896(8)
C(34) .0903(12) -.0521(11) .2713(7)
C(35) .2312(11) -.1038(11) .2266(7)
C(36) .3143(10) -.0128(10) .1955(7)
C(40) .3034(13) .1292(13) .4444(8)
C(41) .2174(15) .1328(17) .5354(11)
H(1) .558 .538 .262
H(2) .675 .675 .307
H(3) .521 .771 .445
H(4) .242 .737 .560
H(5) .076 .630 .567
H(6) .113 .506 .452
H(12) .568 .239 -.012
H(13) .815 .082 -.049
H(14) .942 -.103 .067
H(15) .819 -.145 .222
H(16) .571 .003 .262
H(22) .221 .215 .033
H(23) .144 .354 -.113
H(24) .149 .589 -.177
H(25) .242 .688 -.100
H(26) .324 .550 .046
H(32) .068 .272 .276
H(33) -.072 .125 .322
H(34) .033 -.113 .290
H(35) .275 -.202 .216
H(36) .413 -.049 .162
H(40A) .405 .098 .450
H(40B) .293 .058 .422
H(41A) .253 .037 .577
H(41B) .116 .159 .532
H(41C) .225 .205 .559
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(1) Re P 94.30(8) yes
Cl(1) Re O(2) 84.7(2) yes
Cl(2) Re P 91.49(8) yes
Cl(2) Re O(2) 90.3(2) yes
P Re O(1) 90.7(2) yes
O(1) Re N(7) 91.7(3) yes
Cl(1) Re Cl(2) 172.30(9) yes
O(1) Re O(2) 174.2(3) yes
O(2) C(40) C(41) 115.3(10) yes
Re P C(11) 113.4(3) yes
Re P C(21) 114.4(3) yes
Re P C(31) 114.2(3) yes
Cl(1) Re O(1) 89.5(2) yes
Cl(1) Re N(7) 85.8(2) yes
Cl(2) Re O(1) 95.5(2) yes
Cl(2) Re N(7) 88.2(2) yes
P Re O(2) 89.4(2) yes
O(2) Re N(7) 88.3(3) yes
P Re N(7) 177.6(2) yes
Re O(2) C(40) 148.8(6) yes
C(11) P C(21) 105.1(4) yes
C(11) P C(31) 104.4(4) yes
C(21) P C(31) 104.3(4) yes
Re N(7) C(6) 120.8(6) no
C(2) N(1) C(8) 108.4(8) no
N(1) C(2) C(3) 109.5(9) no
C(5) C(4) C(9) 119.1(9) no
N(7) C(6) C(5) 124.5(9) no
N(1) C(8) C(9) 107.9(8) no
C(3) C(9) C(4) 136.8(9) no
C(4) C(9) C(8) 117.5(9) no
Re N(7) C(8) 124.7(6) no
C(6) N(7) C(8) 114.6(7) no
C(2) C(3) C(9) 108.4(8) no
C(4) C(5) C(6) 119.2(10) no
N(1) C(8) N(7) 127.0(8) no
N(7) C(8) C(9) 125.1(8) no
C(3) C(9) C(8) 105.8(9) no
P C(11) C(12) 123.1(7) no
P C(11) C(16) 118.0(7) no
C(12) C(11) C(16) 118.9(8) no
C(11) C(12) C(13) 119.7(8) no
C(12) C(13) C(14) 121.9(10) no
C(13) C(14) C(15) 119.5(9) no
C(14) C(15) C(16) 121.1(10) no
C(11) C(16) C(15) 119.5(9) no
P C(21) C(22) 119.5(7) no
P C(21) C(26) 121.1(7) no
C(22) C(21) C(26) 119.3(8) no
C(21) C(22) C(23) 119.1(9) no
C(22) C(23) C(24) 121.4(9) no
C(23) C(24) C(25) 120.1(8) no
C(24) C(25) C(26) 119.7(9) no
C(21) C(26) C(25) 120.3(9) no
P C(31) C(32) 119.7(6) no
P C(31) C(36) 122.2(7) no
C(32) C(31) C(36) 117.8(8) no
C(31) C(32) C(33) 121.4(9) no
C(32) C(33) C(34) 119.7(9) no
C(33) C(34) C(35) 120.3(9) no
C(34) C(35) C(36) 120.0(9) no
C(31) C(36) C(35) 120.7(9) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Re O(1) 1.691(6) yes
Re Cl(1) 2.427(2) yes
Re P 2.463(2) yes
P C(11) 1.817(9) yes
P C(31) 1.821(8) yes
C(40) C(41) 1.40(2) yes
Re O(2) 1.885(6) yes
Re Cl(2) 2.385(2) yes
Re N(7) 2.185(7) yes
P C(21) 1.826(9) yes
O(2) C(40) 1.383(12) yes
N(1) C(2) 1.383(12) no
N(1) C(8) 1.347(12) no
N(7) C(6) 1.340(12) no
N(7) C(8) 1.337(11) no
C(11) C(12) 1.376(13) no
C(12) C(13) 1.387(15) no
C(14) C(15) 1.369(16) no
C(11) C(16) 1.400(13) no
C(13) C(14) 1.350(17) no
C(15) C(16) 1.369(13) no
C(2) C(3) 1.318(16) no
C(3) C(9) 1.413(15) no
C(4) C(5) 1.367(15) no
C(21) C(22) 1.395(13) no
C(22) C(23) 1.374(14) no
C(24) C(25) 1.365(15) no
C(21) C(26) 1.366(13) no
C(23) C(24) 1.351(15) no
C(25) C(26) 1.390(13) no
C(4) C(9) 1.364(15) no
C(5) C(6) 1.381(14) no
C(8) C(9) 1.408(12) no
C(31) C(32) 1.384(13) no
C(32) C(33) 1.367(14) no
C(34) C(35) 1.340(15) no
C(31) C(36) 1.373(12) no
C(33) C(34) 1.379(16) no
C(35) C(36) 1.398(13) no
