#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/14/2001435.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_2001435
loop_
_publ_author_name
'Suravajjala, S.'
'Porter, L. C.'
_publ_section_title
;Structure of
 [1,2-bis(diphenylphosphino)ethane]chloro(η⁵-cyclopentadienyl)ruthenium(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1456
_journal_page_last               1458
_journal_paper_doi               10.1107/S0108270193001386
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C32 H30 Cl4 P2 Ru'
_chemical_formula_weight         719.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 108.99(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.582(7)
_cell_length_b                   10.816(5)
_cell_length_c                   19.701(10)
_cell_measurement_reflns_used    47
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     3140(3)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4315
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.287
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.70
_refine_diff_density_max         -0.62
_refine_diff_density_min         0.51
_refine_ls_goodness_of_fit_obs   0.79
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4135
_refine_ls_R_factor_obs          4.82
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(F) + 0.0064F²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         7.50
_reflns_number_observed          4136
_reflns_number_total             4136
_cod_data_source_file            hh1036.cif
_cod_data_source_block           hh1036_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F) + 0.0064F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^(F) +
0.0064F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C32 H30 Cl4 P2 Ru1'
_cod_database_code               2001435
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ru(1) .21790(10) .42860(10) .67570(10) .0340(10)
Cl(1) .17060(10) .21520(10) .68630(10) .0510(10)
Cl(2) .2478(2) .5097(3) .05810(10) .1380(10)
Cl(3) .3440(2) .5938(3) .1990(2) .151(2)
Cl(4) .4231(2) .4134(2) .1324(2) .1230(10)
P(1) .26130(10) .42270(10) .79770(10) .0360(10)
P(2) .08760(10) .51060(10) .68570(10) .0360(10)
C(1) .1589(3) .4235(5) .8243(3) .049(2)
C(2) .0990(3) .5276(5) .7820(2) .045(2)
C(3) .3241(4) .4683(6) .1409(3) .071(3)
C(11) -.0963(2) .4605(3) .6655(2) .051(2)
C(12) -.1779 .3974 .6350 .065(2)
C(13) -.1834 .3024 .5859 .069(2)
C(14) -.1072 .2706 .5672 .064(2)
C(15) -.0256 .3337 .5976 .053(2)
C(16) -.0202 .4286 .6468 .042(2)
C(21) .1051(2) .7692(3) .6843(2) .057(2)
C(22) .0861 .8870 .6543 .060(2)
C(23) .0187 .9029 .5880 .061(3)
C(24) -.0299 .8010 .5518 .068(2)
C(25) -.0109 .6832 .5817 .055(2)
C(26) .0566 .6673 .6480 .040(2)
C(31) .3031(2) .2097(3) .8881(2) .071(2)
C(32) .3591 .1107 .9200 .093(3)
C(33) .4409 .0927 .9069 .085(3)
C(34) .4667 .1736 .8619 .092(3)
C(35) .4107 .2726 .8300 .069(3)
C(36) .3289 .2907 .8431 .046(2)
C(41) .3693(2) .5332(2) .92570(10) .050(2)
C(42) .4199 .6288 .9674 .061(2)
C(43) .4296 .7406 .9353 .061(2)
C(44) .3886 .7568 .8616 .052(2)
C(45) .3380 .6612 .8199 .047(2)
C(46) .3283 .5494 .8519 .036(2)
C(51) .3329(4) .3984(6) .6342(3) .065(3)
C(52) .2521(5) .3872(6) .5767(3) .075(3)
C(53) .2063(4) .5005(6) .5673(3) .064(2)
C(54) .2579(4) .5805(5) .6213(3) .058(2)
C(55) .3349(4) .5200(5) .6619(3) .058(2)
H(1A) .1747 .4379 .8749 ?
H(1B) .1280 .3456 .8132 ?
H(2A) .0403 .5232 .7878 ?
H(2B) .1255 .6063 .7996 ?
H(3A) .2977 .4034 .1608 ?
H(11) -.0925 .5258 .6993 ?
H(12) -.2303 .4193 .6479 ?
H(13) -.2395 .2590 .5649 ?
H(14) -.1110 .2052 .5333 ?
H(15) .0268 .3117 .5847 ?
H(21) .1515 .7583 .7299 ?
H(22) .1195 .9572 .6793 ?
H(23) .0056 .9840 .5674 ?
H(24) -.0763 .8119 .5062 ?
H(25) -.0443 .6130 .5568 ?
H(31) .2468 .2221 .8972 ?
H(32) .3413 .0551 .9510 ?
H(33) .4795 .0246 .9288 ?
H(34) .5231 .1612 .8528 ?
H(35) .4285 .3283 .7990 ?
H(41) .3626 .4563 .9478 ?
H(42) .4482 .6177 1.0181 ?
H(43) .4645 .8065 .9640 ?
H(44) .3953 .8337 .8395 ?
H(45) .3097 .6723 .7691 ?
H(51A) .3793 .3365 .6502 ?
H(52A) .2329 .3148 .5475 ?
H(53A) .1509 .5196 .5296 ?
H(54A) .2448 .6662 .6262 ?
H(55A) .3844 .5551 .6998 ?
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) Ru(1) P(1) 83.00(10) yes
P(1) Ru(1) P(2) 83.50(10) yes
P(1) Ru(1) C(51) 112.7(2) yes
Cl(1) Ru(1) C(52) 92.9(2) yes
P(2) Ru(1) C(52) 128.8(2) yes
Cl(1) Ru(1) C(53) 118.6(2) yes
P(2) Ru(1) C(53) 98.6(2) yes
C(52) Ru(1) C(53) 36.6(2) yes
P(1) Ru(1) C(54) 120.70(10) yes
C(51) Ru(1) C(54) 62.1(2) yes
C(53) Ru(1) C(54) 37.3(2) yes
P(1) Ru(1) C(55) 99.9(2) yes
C(51) Ru(1) C(55) 37.7(2) yes
C(53) Ru(1) C(55) 61.9(2) yes
Ru(1) P(1) C(1) 108.3(2) yes
C(1) P(1) C(36) 106.2(2) yes
C(1) P(1) C(46) 102.3(2) yes
Ru(1) P(2) C(2) 109.6(2) yes
C(2) P(2) C(16) 104.2(2) yes
C(2) P(2) C(26) 104.2(2) yes
P(1) C(1) C(2) 106.4(4) yes
Cl(2) C(3) Cl(3) 109.8(4) yes
Cl(3) C(3) Cl(4) 111.3(4) yes
P(2) C(16) C(15) 119.20(10) yes
P(2) C(26) C(25) 120.50(10) yes
P(1) C(36) C(35) 115.70(10) yes
P(1) C(46) C(45) 120.40(10) yes
Ru(1) C(51) C(55) 69.0(4) yes
Ru(1) C(52) C(51) 71.5(4) yes
C(51) C(52) C(53) 108.5(5) yes
Ru(1) C(53) C(54) 68.9(3) yes
Ru(1) C(54) C(53) 73.8(4) yes
C(53) C(54) C(55) 108.9(5) yes
Ru(1) C(55) C(54) 71.3(4) yes
Cl(1) Ru(1) P(2) 93.30(10) yes
Cl(1) Ru(1) C(51) 101.2(2) yes
P(2) Ru(1) C(51) 159.3(2) yes
P(1) Ru(1) C(52) 147.7(2) yes
C(51) Ru(1) C(52) 36.6(2) yes
P(1) Ru(1) C(53) 158.0(2) yes
C(51) Ru(1) C(53) 61.4(2) yes
Cl(1) Ru(1) C(54) 154.3(2) yes
P(2) Ru(1) C(54) 98.9(2) yes
C(52) Ru(1) C(54) 61.9(2) yes
Cl(1) Ru(1) C(55) 136.8(2) yes
P(2) Ru(1) C(55) 129.9(2) yes
C(52) Ru(1) C(55) 62.1(3) yes
C(54) Ru(1) C(55) 37.0(2) yes
Ru(1) P(1) C(36) 117.70(10) yes
Ru(1) P(1) C(46) 120.70(10) yes
C(36) P(1) C(46) 99.80(10) yes
Ru(1) P(2) C(16) 119.70(10) yes
Ru(1) P(2) C(26) 116.50(10) yes
C(16) P(2) C(26) 101.00(10) yes
P(2) C(2) C(1) 108.8(4) yes
Cl(2) C(3) Cl(4) 111.1(4) yes
P(2) C(16) C(11) 120.80(10) yes
P(2) C(26) C(21) 119.40(10) yes
P(1) C(36) C(31) 124.30(10) yes
P(1) C(46) C(41) 119.60(10) yes
Ru(1) C(51) C(52) 71.9(5) yes
C(52) C(51) C(55) 107.0(5) yes
Ru(1) C(52) C(53) 71.5(4) yes
Ru(1) C(53) C(52) 71.8(4) yes
C(52) C(53) C(54) 107.3(5) yes
Ru(1) C(54) C(55) 71.8(4) yes
Ru(1) C(55) C(51) 73.3(4) yes
C(51) C(55) C(54) 108.2(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) Cl(1) 2.452(2) yes
Ru(1) P(2) 2.282(2) yes
Ru(1) C(52) 2.227(8) yes
Ru(1) C(54) 2.161(6) yes
Cl(2) C(3) 1.737(6) yes
Cl(4) C(3) 1.711(8) yes
P(1) C(36) 1.827(4) yes
P(2) C(2) 1.856(5) yes
P(2) C(26) 1.850(3) yes
C(51) C(52) 1.398(9) yes
C(52) C(53) 1.399(10) yes
C(54) C(55) 1.372(8) yes
Ru(1) P(1) 2.275(2) yes
Ru(1) C(51) 2.223(8) yes
Ru(1) C(53) 2.224(6) yes
Ru(1) C(55) 2.167(6) yes
Cl(3) C(3) 1.737(7) yes
P(1) C(1) 1.834(6) yes
P(1) C(46) 1.839(3) yes
P(2) C(16) 1.832(3) yes
C(1) C(2) 1.525(7) yes
C(51) C(55) 1.421(9) yes
C(53) C(54) 1.404(8) yes
