#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:11:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180064 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/10/7051044.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_7051044
loop_
_publ_author_name
'Benniston, Andrew C.'
'Mackie, Philip R.'
'Farrugia, Louis J.'
'Smith, Graeme'
'Teat, Simon J.'
'McLean, Andrew J.'
_publ_section_title
;
 Detailed photophysical properties of a functionalized ruthenium(II)
 polypyridyl complex: through-space solvent effects
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              458
_journal_paper_doi               10.1039/b007962f
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         ' 2(F6 P), C32 H26 N6'
_chemical_formula_sum            'C32 H26 F12 N6 P2'
_chemical_formula_weight         784.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 108.033(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.3652(9)
_cell_length_b                   35.256(11)
_cell_length_c                   7.6591(17)
_cell_measurement_reflns_used    95
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      12
_cell_volume                     1634.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT/SADABS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Siemens SMART CCD detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6875
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.1581
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7064
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.173
_refine_ls_R_factor_gt           0.0973
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0543P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                1737
_reflns_number_total             3091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007962f.txt
_cod_data_source_block           compound2
_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      P21/n
_cod_database_code               7051044
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 1.0769(2) 0.88328(4) 0.1971(2) 0.0222(4) Uani 1 1 d . . .
F1 F 1.0577(6) 0.92415(10) 0.1047(6) 0.0573(12) Uani 1 1 d . . .
F2 F 1.3313(5) 0.88155(10) 0.2038(4) 0.0362(9) Uani 1 1 d . . .
F3 F 0.8228(5) 0.88550(9) 0.1886(4) 0.0365(9) Uani 1 1 d . . .
F4 F 1.0978(6) 0.84256(9) 0.2862(5) 0.0472(10) Uani 1 1 d . . .
F5 F 1.1484(6) 0.90166(11) 0.3937(5) 0.0492(10) Uani 1 1 d . . .
F6 F 1.0075(6) 0.86462(11) -0.0008(5) 0.0547(11) Uani 1 1 d . . .
C1 C 0.5126(9) 0.93457(14) -0.0972(7) 0.0221(13) Uani 1 1 d . . .
H1A H 0.6616 0.9412 -0.0152 0.026 Uiso 1 1 calc R . .
H1B H 0.4179 0.9288 -0.0195 0.026 Uiso 1 1 calc R . .
N101 N 0.6698(9) 0.73701(14) -0.6843(8) 0.0430(15) Uani 1 1 d . . .
N204 N 0.5279(7) 0.90040(12) -0.2070(6) 0.0190(10) Uani 1 1 d . . .
N301 N 0.2419(7) 1.02945(11) -0.4462(6) 0.0194(10) Uani 1 1 d . . .
C102 C 0.6332(11) 0.73520(17) -0.5232(10) 0.0436(18) Uani 1 1 d . . .
H10A H 0.6308 0.7108 -0.4709 0.052 Uiso 1 1 calc R . .
C103 C 0.5983(9) 0.76637(15) -0.4262(9) 0.0323(15) Uani 1 1 d . . .
H10B H 0.5706 0.7633 -0.312 0.039 Uiso 1 1 calc R . .
C104 C 0.6046(9) 0.80215(15) -0.4987(8) 0.0254(13) Uani 1 1 d . . .
C105 C 0.6430(9) 0.80429(16) -0.6677(8) 0.0301(14) Uani 1 1 d . . .
H10C H 0.6484 0.8282 -0.7236 0.036 Uiso 1 1 calc R . .
C106 C 0.6729(11) 0.77153(18) -0.7519(9) 0.0420(17) Uani 1 1 d . . .
H10D H 0.6978 0.7736 -0.8676 0.05 Uiso 1 1 calc R . .
C201 C 0.5782(8) 0.83660(14) -0.3978(7) 0.0198(12) Uani 1 1 d . . .
C202 C 0.4454(9) 0.83627(15) -0.2829(7) 0.0228(13) Uani 1 1 d . . .
H20A H 0.3713 0.8136 -0.269 0.027 Uiso 1 1 calc R . .
C203 C 0.4211(9) 0.86818(14) -0.1907(7) 0.0224(12) Uani 1 1 d . . .
H20B H 0.3285 0.8677 -0.1145 0.027 Uiso 1 1 calc R . .
C205 C 0.6549(8) 0.90158(14) -0.3174(7) 0.0187(12) Uani 1 1 d . . .
H20C H 0.7278 0.9246 -0.3285 0.022 Uiso 1 1 calc R . .
C206 C 0.6820(9) 0.87030(14) -0.4147(7) 0.0220(12) Uani 1 1 d . . .
H20D H 0.7715 0.8717 -0.4933 0.026 Uiso 1 1 calc R . .
C302 C 0.4530(9) 1.02901(14) -0.3382(7) 0.0204(12) Uani 1 1 d . . .
H30A H 0.543 1.0504 -0.3405 0.024 Uiso 1 1 calc R . .
C303 C 0.5463(8) 0.99910(14) -0.2240(7) 0.0206(12) Uani 1 1 d . . .
H30B H 0.6965 1 -0.1497 0.025 Uiso 1 1 calc R . .
C304 C 0.4171(9) 0.96798(14) -0.2202(7) 0.0180(12) Uani 1 1 d . . .
C305 C 0.1985(8) 0.96840(14) -0.3298(7) 0.0193(12) Uani 1 1 d . . .
H30C H 0.1047 0.9475 -0.3291 0.023 Uiso 1 1 calc R . .
C306 C 0.1187(8) 0.99928(14) -0.4393(7) 0.0173(11) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0028 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0056 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0164 0.0096 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.097 0.0885 '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
_geom_angle_publ_flag
F5 P1 F4 90.0(2) . . ?
F5 P1 F6 179.4(2) . . ?
F4 P1 F6 89.8(2) . . ?
F5 P1 F1 90.7(2) . . ?
F4 P1 F1 179.0(2) . . ?
F6 P1 F1 89.4(2) . . ?
F5 P1 F3 90.46(19) . . ?
F4 P1 F3 90.63(18) . . ?
F6 P1 F3 90.14(19) . . ?
F1 P1 F3 90.00(19) . . ?
F5 P1 F2 89.72(19) . . ?
F4 P1 F2 90.14(19) . . ?
F6 P1 F2 89.69(19) . . ?
F1 P1 F2 89.22(19) . . ?
F3 P1 F2 179.2(2) . . ?
N204 C1 C304 111.2(4) . . ?
C106 N101 C102 115.8(5) . . ?
C205 N204 C203 120.3(5) . . ?
C205 N204 C1 119.3(4) . . ?
C203 N204 C1 120.4(4) . . ?
C306 N301 C302 117.1(4) . . ?
N101 C102 C103 124.4(6) . . ?
C104 C103 C102 118.7(6) . . ?
C103 C104 C105 117.2(5) . . ?
C103 C104 C201 121.2(5) . . ?
C105 C104 C201 121.6(5) . . ?
C106 C105 C104 119.0(6) . . ?
N101 C106 C105 124.9(6) . . ?
C206 C201 C202 117.7(5) . . ?
C206 C201 C104 121.5(5) . . ?
C202 C201 C104 120.8(5) . . ?
C203 C202 C201 120.5(5) . . ?
N204 C203 C202 120.4(5) . . ?
N204 C205 C206 121.3(5) . . ?
C205 C206 C201 119.7(5) . . ?
N301 C302 C303 123.4(5) . . ?
C302 C303 C304 118.6(5) . . ?
C303 C304 C305 118.3(5) . . ?
C303 C304 C1 120.4(5) . . ?
C305 C304 C1 121.3(5) . . ?
C306 C305 C304 119.4(5) . . ?
N301 C306 C305 123.1(5) . . ?
N301 C306 C306 116.0(6) . 3_574 ?
C305 C306 C306 120.9(6) . 3_574 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F5 1.572(4) . ?
P1 F4 1.578(3) . ?
P1 F6 1.585(4) . ?
P1 F1 1.593(4) . ?
P1 F3 1.600(3) . ?
P1 F2 1.606(3) . ?
C1 N204 1.490(6) . ?
C1 C304 1.513(7) . ?
N101 C106 1.325(8) . ?
N101 C102 1.326(8) . ?
N204 C205 1.339(6) . ?
N204 C203 1.349(6) . ?
N301 C306 1.332(6) . ?
N301 C302 1.342(6) . ?
C102 C103 1.382(8) . ?
C103 C104 1.384(7) . ?
C104 C105 1.392(8) . ?
C104 C201 1.477(7) . ?
C105 C106 1.364(8) . ?
C201 C206 1.385(7) . ?
C201 C202 1.396(7) . ?
C202 C203 1.362(7) . ?
C205 C206 1.372(7) . ?
C302 C303 1.381(7) . ?
C303 C304 1.377(7) . ?
C304 C305 1.384(7) . ?
C305 C306 1.372(7) . ?
C306 C306 1.510(10) 3_574 ?
