#------------------------------------------------------------------------------
#$Date: 2018-07-11 15:20:40 +0300 (Wed, 11 Jul 2018) $
#$Revision: 208973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/11/7101111.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_7101111
loop_
_publ_author_name
'Cuesta, Luciano'
'Hevia, Eva'
'Morales, Dolores'
'Pérez, Julio'
'Riera, Víctor'
'Rodríguez, Elena'
'Miguel, Daniel'
_publ_section_title
;
 Activation of a 1,10-phenanthroline ligand on a rhenium tricarbonyl complex
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   1
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              116
_journal_page_last               117
_journal_paper_doi               10.1039/b412447b
_journal_year                    2005
_chemical_formula_sum            'C31.25 H24.5 Cl0.5 N2 O5 P Re'
_chemical_formula_weight         742.92
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.334(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.629(6)
_cell_length_b                   9.692(2)
_cell_length_c                   24.818(5)
_cell_measurement_temperature    296(2)
_cell_volume                     6165(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13470
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    4.078
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.780198
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0252P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                2947
_reflns_number_total             4450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412447b.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C31.25 H24.50 Cl0.50 N2 O5 P Re'
_cod_database_code               7101111
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Re1 Re 0.881297(16) 0.03185(5) 0.793981(16) 0.03501(14) Uani 1 1 d .
P1 P 0.88329(10) 0.2120(3) 0.86463(11) 0.0368(7) Uani 1 1 d .
N1 N 0.8525(3) -0.0803(8) 0.8620(3) 0.036(2) Uani 1 1 d .
N2 N 0.7972(3) 0.0384(9) 0.7828(3) 0.036(2) Uani 1 1 d .
C1 C 0.8847(4) -0.1169(13) 0.7423(5) 0.044(3) Uani 1 1 d .
O1 O 0.8906(3) -0.2023(10) 0.7107(4) 0.074(3) Uani 1 1 d .
C2 C 0.8993(4) 0.1535(13) 0.7383(5) 0.047(3) Uani 1 1 d .
O2 O 0.9103(3) 0.2327(9) 0.7038(3) 0.069(3) Uani 1 1 d .
C3 C 0.9546(4) 0.0004(10) 0.8073(4) 0.038(3) Uani 1 1 d .
O3 O 0.9977(3) -0.0246(9) 0.8140(3) 0.058(2) Uani 1 1 d .
C4 C 0.9162(4) 0.1349(11) 0.9230(4) 0.042(3) Uani 1 1 d .
H4A H 0.9505 0.1038 0.9120 0.051 Uiso 1 1 calc R
H4B H 0.9211 0.2055 0.9502 0.051 Uiso 1 1 calc R
C5 C 0.8868(4) 0.0123(11) 0.9483(3) 0.039(3) Uani 1 1 d .
H5 H 0.8519 0.0434 0.9585 0.047 Uiso 1 1 d R
C6 C 0.9162(4) -0.0292(15) 0.9989(4) 0.055(3) Uani 1 1 d .
O6 O 0.9532(4) -0.1002(10) 1.0002(3) 0.089(3) Uani 1 1 d .
C7 C 0.9271(7) 0.011(3) 1.0905(5) 0.289(19) Uani 1 1 d .
H7A H 0.9177 -0.0754 1.1068 0.433 Uiso 1 1 calc R
H7B H 0.9196 0.0850 1.1149 0.433 Uiso 1 1 calc R
H7C H 0.9637 0.0107 1.0824 0.433 Uiso 1 1 calc R
O7 O 0.8971(3) 0.0297(15) 1.0407(3) 0.149(6) Uani 1 1 d .
C11 C 0.8813(4) -0.1140(11) 0.9108(4) 0.041(3) Uani 1 1 d .
H11 H 0.9163 -0.1444 0.9006 0.049 Uiso 1 1 calc R
C12 C 0.8547(5) -0.2321(12) 0.9417(4) 0.057(3) Uani 1 1 d .
H12 H 0.8751 -0.2920 0.9623 0.068 Uiso 1 1 calc R
C13 C 0.8042(5) -0.2502(13) 0.9397(4) 0.057(3) Uani 1 1 d .
H13 H 0.7888 -0.3155 0.9621 0.068 Uiso 1 1 calc R
C14 C 0.7726(5) -0.1722(13) 0.9042(5) 0.056(3) Uani 1 1 d .
C15 C 0.7178(5) -0.1792(14) 0.9006(5) 0.069(4) Uani 1 1 d .
H15 H 0.6999 -0.2300 0.9263 0.083 Uiso 1 1 calc R
C16 C 0.6889(5) -0.1136(14) 0.8602(6) 0.070(4) Uani 1 1 d .
H16 H 0.6527 -0.1204 0.8602 0.084 Uiso 1 1 calc R
C17 C 0.7139(4) -0.0367(13) 0.8190(4) 0.052(3) Uani 1 1 d .
C18 C 0.6888(4) 0.0297(14) 0.7758(5) 0.064(3) Uani 1 1 d .
H18 H 0.6526 0.0272 0.7732 0.077 Uiso 1 1 calc R
C19 C 0.7165(5) 0.0972(13) 0.7379(5) 0.063(4) Uani 1 1 d .
H19 H 0.6997 0.1407 0.7092 0.076 Uiso 1 1 calc R
C20 C 0.7715(4) 0.1006(12) 0.7426(4) 0.051(3) Uani 1 1 d .
H20 H 0.7905 0.1479 0.7167 0.061 Uiso 1 1 calc R
C21 C 0.7995(4) -0.0907(11) 0.8643(4) 0.042(3) Uani 1 1 d .
C22 C 0.7694(3) -0.0296(12) 0.8216(4) 0.040(3) Uani 1 1 d .
C31 C 0.9216(4) 0.3647(11) 0.8499(4) 0.034(3) Uani 1 1 d .
C32 C 0.9002(4) 0.4952(11) 0.8469(4) 0.045(3) Uani 1 1 d .
H32 H 0.8652 0.5067 0.8554 0.054 Uiso 1 1 calc R
C33 C 0.9286(5) 0.6090(13) 0.8316(4) 0.057(3) Uani 1 1 d .
H33 H 0.9126 0.6950 0.8291 0.069 Uiso 1 1 calc R
C34 C 0.9811(5) 0.5948(16) 0.8200(5) 0.069(4) Uani 1 1 d .
H34 H 1.0011 0.6718 0.8114 0.083 Uiso 1 1 calc R
C35 C 1.0032(5) 0.4665(18) 0.8212(6) 0.088(4) Uani 1 1 d .
H35 H 1.0381 0.4549 0.8122 0.105 Uiso 1 1 calc R
C36 C 0.9734(5) 0.3539(13) 0.8360(5) 0.070(4) Uani 1 1 d .
H36 H 0.9890 0.2673 0.8367 0.084 Uiso 1 1 calc R
C41 C 0.8236(4) 0.2852(11) 0.8922(5) 0.045(3) Uani 1 1 d .
C42 C 0.8203(5) 0.3271(13) 0.9455(5) 0.059(4) Uani 1 1 d .
H42 H 0.8488 0.3158 0.9684 0.071 Uiso 1 1 calc R
C43 C 0.7751(6) 0.3852(14) 0.9648(6) 0.083(5) Uani 1 1 d .
H43 H 0.7736 0.4119 1.0008 0.100 Uiso 1 1 calc R
C44 C 0.7325(6) 0.4048(15) 0.9326(7) 0.088(5) Uani 1 1 d .
H44 H 0.7021 0.4438 0.9462 0.106 Uiso 1 1 calc R
C45 C 0.7354(5) 0.3662(15) 0.8808(7) 0.080(4) Uani 1 1 d .
H45 H 0.7065 0.3782 0.8585 0.096 Uiso 1 1 calc R
C46 C 0.7815(4) 0.3078(12) 0.8592(5) 0.062(4) Uani 1 1 d .
H46 H 0.7830 0.2849 0.8228 0.074 Uiso 1 1 calc R
Cl91 Cl 1.0343(8) 0.463(3) 0.4958(10) 0.184(10) Uiso 0.25 1 d PG
Cl92 Cl 0.9380(11) 0.553(4) 0.5393(14) 0.284(18) Uiso 0.25 1 d PG
C90 C 1.0027(13) 0.604(4) 0.527(3) 0.17(3) Uiso 0.25 1 d PG
H90A H 1.0156 0.6574 0.5566 0.100 Uiso 0.25 1 d PG
H90B H 1.0036 0.6598 0.4946 0.100 Uiso 0.25 1 d PG
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C2 Re1 C3 89.0(4) . .
C2 Re1 C1 88.2(5) . .
C3 Re1 C1 87.0(4) . .
C2 Re1 N1 170.6(4) . .
C3 Re1 N1 97.1(3) . .
C1 Re1 N1 99.3(4) . .
C2 Re1 N2 97.8(4) . .
C3 Re1 N2 172.1(4) . .
C1 Re1 N2 89.2(4) . .
N1 Re1 N2 76.6(3) . .
C2 Re1 P1 94.2(4) . .
C3 Re1 P1 88.5(3) . .
C1 Re1 P1 174.9(3) . .
N1 Re1 P1 78.8(2) . .
N2 Re1 P1 94.9(2) . .
C31 P1 C41 102.3(5) . .
C31 P1 C4 104.2(4) . .
C41 P1 C4 104.2(5) . .
C31 P1 Re1 116.3(3) . .
C41 P1 Re1 121.8(4) . .
C4 P1 Re1 106.3(4) . .
C21 N1 C11 116.7(8) . .
C21 N1 Re1 114.8(6) . .
C11 N1 Re1 126.6(6) . .
C20 N2 C22 119.1(8) . .
C20 N2 Re1 126.3(7) . .
C22 N2 Re1 114.6(6) . .
O1 C1 Re1 174.7(10) . .
O2 C2 Re1 178.6(12) . .
O3 C3 Re1 176.6(9) . .
C5 C4 P1 114.4(6) . .
C6 C5 C4 107.5(8) . .
C6 C5 C11 109.5(9) . .
C4 C5 C11 114.1(8) . .
O6 C6 O7 123.5(11) . .
O6 C6 C5 125.3(11) . .
O7 C6 C5 111.2(10) . .
C6 O7 C7 115.1(11) . .
N1 C11 C12 111.0(8) . .
N1 C11 C5 111.7(8) . .
C12 C11 C5 109.2(8) . .
C13 C12 C11 121.5(11) . .
C12 C13 C14 121.0(11) . .
C15 C14 C13 125.7(12) . .
C15 C14 C21 117.5(12) . .
C13 C14 C21 116.5(11) . .
C16 C15 C14 123.3(12) . .
C15 C16 C17 121.1(11) . .
C18 C17 C16 125.7(11) . .
C18 C17 C22 117.8(11) . .
C16 C17 C22 116.5(11) . .
C19 C18 C17 120.9(11) . .
C18 C19 C20 118.8(11) . .
N2 C20 C19 122.5(11) . .
N1 C21 C22 118.0(9) . .
N1 C21 C14 123.3(10) . .
C22 C21 C14 118.3(10) . .
N2 C22 C17 121.0(10) . .
N2 C22 C21 115.9(8) . .
C17 C22 C21 123.1(10) . .
C36 C31 C32 116.0(10) . .
C36 C31 P1 120.8(9) . .
C32 C31 P1 123.0(8) . .
C33 C32 C31 122.6(11) . .
C32 C33 C34 119.6(12) . .
C35 C34 C33 119.2(12) . .
C34 C35 C36 119.6(12) . .
C31 C36 C35 122.8(12) . .
C46 C41 C42 118.1(10) . .
C46 C41 P1 119.9(9) . .
C42 C41 P1 121.9(9) . .
C43 C42 C41 120.5(12) . .
C44 C43 C42 121.8(14) . .
C45 C44 C43 118.3(14) . .
C44 C45 C46 121.7(13) . .
C41 C46 C45 119.6(12) . .
Cl92 Cl91 C90 94(4) 5_766 5_766
Cl92 Cl91 C90 137(5) 5_766 .
C90 Cl91 C90 104(3) 5_766 .
Cl92 Cl91 Cl91 135(4) 5_766 5_766
C90 Cl91 Cl91 64(3) 5_766 5_766
C90 Cl91 Cl91 40.4(16) . 5_766
Cl91 Cl92 C90 46(2) 5_766 .
Cl91 C90 Cl92 40.1(17) 5_766 .
Cl91 C90 Cl91 76(2) 5_766 .
Cl92 C90 Cl91 106.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C2 1.876(13) .
Re1 C3 1.929(11) .
Re1 C1 1.932(13) .
Re1 N1 2.142(8) .
Re1 N2 2.173(7) .
Re1 P1 2.475(3) .
P1 C31 1.814(11) .
P1 C41 1.822(11) .
P1 C4 1.831(9) .
N1 C21 1.363(12) .
N1 C11 1.452(11) .
N2 C20 1.336(12) .
N2 C22 1.369(12) .
C1 O1 1.150(12) .
C2 O2 1.186(13) .
C3 O3 1.143(10) .
C4 C5 1.543(13) .
C5 C6 1.515(13) .
C5 C11 1.543(13) .
C6 O6 1.172(12) .
C6 O7 1.285(13) .
C7 O7 1.464(14) .
C11 C12 1.540(14) .
C12 C13 1.307(14) .
C13 C14 1.412(15) .
C14 C15 1.409(15) .
C14 C21 1.446(14) .
C15 C16 1.395(16) .
C16 C17 1.421(15) .
C17 C18 1.403(15) .
C17 C22 1.425(12) .
C18 C19 1.351(15) .
C19 C20 1.415(14) .
C21 C22 1.436(13) .
C31 C36 1.379(14) .
C31 C32 1.381(13) .
C32 C33 1.376(14) .
C33 C34 1.386(16) .
C34 C35 1.367(17) .
C35 C36 1.383(17) .
C41 C46 1.370(14) .
C41 C42 1.387(14) .
C42 C43 1.378(16) .
C43 C44 1.362(18) .
C44 C45 1.343(18) .
C45 C46 1.417(15) .
Cl91 Cl92 1.14(4) 5_766
Cl91 C90 1.28(5) 5_766
Cl91 C90 1.7700 .
Cl91 Cl91 1.91(4) 5_766
Cl92 Cl91 1.14(4) 5_766
Cl92 C90 1.7612 .
C90 Cl91 1.28(5) 5_766
