#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/96/2009623.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_2009623
loop_
_publ_author_name
'Ganter, C.'
'Orpen, A.G.'
'Bergamini, P.'
'Costa, E.'
_publ_section_title
;A new orthorhombic crystal form of
 dichloro[(--)-(R,R)-2,2-dimethyl-4,5-bis(diphenylphosphinomethyl)-1,3-dioxolane-P,P']platinum,
 [{(R,R)-diop}PtCl₂]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              507
_journal_page_last               510
_journal_paper_doi               10.1107/S0108270193010170
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C31 H32 Cl2 O2 P2 Pt'
_chemical_formula_weight         764.5
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   16.382(8)
_cell_length_b                   16.796(7)
_cell_length_c                   10.926(3)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      3
_cell_volume                     3006(2)
_diffrn_measurement_device       'Siemens P3m'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3791
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.98
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   'empirical azimuthal scan'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.69
_exptl_crystal_description       'Multi-faceted block'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.5
_refine_diff_density_min         -1.5
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1817
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.028
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σc²(F) + gF²]⁻¹; g=0.0005'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1817
_reflns_number_total             3172
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hu1050.cif
_cod_data_source_block           hu1050_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = [\s~c~^2^(F) + gF^2^]^-1^;
g=0.0005' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s~c~^2^(F) + gF^2^]^-1^; g=0.0005'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C31 H32 Cl2 O2 P2 Pt1'
_cod_database_code               2009623
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pt(1) .10270(10) .20490(10) .18680(10) .0400(10)
Cl(1) .1721(6) .3248(4) .1656(9) .073(4)
Cl(2) .0430(5) .2621(4) .3603(7) .048(3)
P(1) .1621(5) .1697(4) .0083(7) .054(3)
P(2) .0385(5) .0893(4) .2244(7) .063(3)
O(1) .1642(11) -.1106(10) .1341(16) .047(7)
O(2) .2117(12) -.0584(11) -.0509(17) .055(8)
C(1) .1025(19) .0010(13) .231(2) .044(9)
C(2) .1256(15) -.0373(14) .111(2) .029(10)
C(3) .1812(18) .0049(15) .026(2) .048(12)
C(4) .1468(16) .0695(12) -.056(2) .039(10)
C(5) .202(2) -.1300(19) .020(3) .063(15)
C(6) .149(2) -.1890(16) -.055(3) .094(17)
C(7) .282(2) -.164(2) .054(4) .16(2)
C(11) .2713(8) .1737(9) .0101(18) .041(8)
C(12) .3161(8) .1816(9) -.0978(18) .058(9)
C(13) .4010(8) .1755(9) -.0951(18) .053(8)
C(14) .4411(8) .1616(9) .0155(18) .061(9)
C(15) .3963(8) .1537(9) .1234(18) .076(9)
C(16) .3114(8) .1597(9) .1207(18) .047(8)
C(21) .1294(9) .2335(9) -.1190(11) .020(6)
C(22) .0706(9) .2078(9) -.2025(11) .038(6)
C(23) .0512(9) .2548(9) -.3037(11) .058(8)
C(24) .0907(9) .3275(9) -.3214(11) .060(8)
C(25) .1495(9) .3531(9) -.2379(11) .062(9)
C(26) .1689(9) .3061(9) -.1368(11) .054(9)
C(31) -.0444(9) .0641(10) .1217(15) .044(8)
C(32) -.0687(9) .1195(10) .0337(15) .047(8)
C(33) -.1352(9) .1032(10) -.0420(15) .061(10)
C(34) -.1775(9) .0315(10) -.0296(15) .063(10)
C(35) -.1533(9) -.0238(10) .0584(15) .073(11)
C(36) -.0867(9) -.0075(10) .1340(15) .050(8)
C(41) -.0136(15) .0830(11) .3733(16) .054(9)
C(42) -.0947(15) .1083(11) .3787(16) .087(11)
C(43) -.1382(15) .1021(11) .4880(16) .136(18)
C(44) -.1007(15) .0707(11) .5919(16) .108(13)
C(45) -.0196(15) .0454(11) .5865(16) .096(13)
C(46) .0239(15) .0516(11) .4772(16) .092(13)
H(1A) .1532 .0172 .2672 ?
H(1B) .0779 -.0374 .2844 ?
H(2A) .0753 -.0475 .0681 ?
H(3A) .2255 .0269 .0726 ?
H(4A) .0897 .0600 -.0696 ?
H(4B) .1744 .0665 -.1334 ?
H(6A) .1727 -.2054 -.1311 ?
H(6B) .0990 -.1610 -.0704 ?
H(6C) .1379 -.2350 -.0054 ?
H(7A) .3123 -.1818 -.0161 ?
H(7B) .2755 -.2064 .1108 ?
H(7C) .3102 -.1203 .0919 ?
H(12A) .2885 .1912 -.1738 ?
H(13A) .4318 .1810 -.1693 ?
H(14A) .4995 .1574 .0174 ?
H(15A) .4239 .1441 .1995 ?
H(16A) .2805 .1543 .1950 ?
H(22A) .0434 .1578 -.1903 ?
H(23A) .0108 .2371 -.3611 ?
H(24A) .0774 .3598 -.3910 ?
H(25A) .1767 .4032 -.2501 ?
H(26A) .2094 .3238 -.0793 ?
H(32A) -.0396 .1688 .0252 ?
H(33A) -.1519 .1413 -.1025 ?
H(34A) -.2233 .0203 -.0817 ?
H(35A) -.1824 -.0731 .0669 ?
H(36A) -.0701 -.0456 .1946 ?
H(42A) -.1205 .1300 .3071 ?
H(43A) -.1940 .1195 .4917 ?
H(44A) -.1306 .0664 .6671 ?
H(45A) .0062 .0238 .6580 ?
H(46A) .0797 .0342 .4735 ?
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) Pt(1) Cl(2) 86.0(3) yes
Cl(2) Pt(1) P(1) 171.0(3) yes
Cl(2) Pt(1) P(2) 90.6(3) yes
Pt(1) P(1) C(4) 120.7(8) yes
C(2) O(1) C(5) 104(2) yes
P(2) C(1) C(2) 117.2(17) yes
O(1) C(2) C(3) 105(2) yes
O(2) C(3) C(2) 103(2) yes
C(2) C(3) C(4) 119(2) yes
O(1) C(5) O(2) 109(2) yes
O(2) C(5) C(6) 108(3) yes
O(2) C(5) C(7) 111(3) yes
Cl(1) Pt(1) P(1) 86.0(3) yes
Cl(1) Pt(1) P(2) 175.1(3) yes
P(1) Pt(1) P(2) 97.6(3) yes
Pt(1) P(2) C(1) 116.3(10) yes
C(3) O(2) C(5) 105(2) yes
O(1) C(2) C(1) 109.0(19) yes
C(1) C(2) C(3) 120(2) yes
O(2) C(3) C(4) 108(2) yes
P(1) C(4) C(3) 112.2(17) yes
O(1) C(5) C(6) 111(3) yes
O(1) C(5) C(7) 105(3) yes
C(6) C(5) C(7) 113(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt(1) Cl(1) 2.324(8) yes
Pt(1) P(2) 2.246(8) yes
P(1) C(21) 1.836(15) yes
P(2) C(41) 1.84(2) yes
O(2) C(3) 1.44(3) yes
C(2) C(3) 1.48(4) yes
C(5) C(7) 1.47(5) yes
Pt(1) Cl(2) 2.339(8) yes
P(1) C(4) 1.84(2) yes
P(2) C(1) 1.82(3) yes
O(1) C(2) 1.41(3) yes
O(2) C(5) 1.44(4) yes
C(3) C(4) 1.52(4) yes
Pt(1) P(1) 2.258(8) yes
P(1) C(11) 1.790(15) yes
P(2) C(31) 1.812(18) yes
O(1) C(5) 1.43(4) yes
C(1) C(2) 1.51(3) yes
C(5) C(6) 1.55(5) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
P(2) Pt(1) P(1) C(4) 0.0(10) yes
Pt(1) P(1) C(4) C(3) -64(2) yes
Pt(1) P(1) C(11) C(16) 29.9(6) yes
Pt(1) P(1) C(21) C(26) 83.6(4) yes
Pt(1) P(2) C(31) C(32) -5.7(7) yes
Pt(1) P(2) C(41) C(42) 89.5(6) yes
C(5) O(1) C(2) C(3) -36(3) yes
C(5) O(2) C(3) C(2) -24(3) yes
P(2) C(1) C(2) C(3) 68(3) yes
C(1) C(2) C(3) C(4) -81(3) yes
P(1) Pt(1) P(2) C(1) 56.7(9) yes
Pt(1) P(1) C(11) C(12) -157.1(2) yes
Pt(1) P(1) C(21) C(22) -101.2(4) yes
Pt(1) P(2) C(1) C(2) -82(2) yes
Pt(1) P(2) C(31) C(36) 177.9(2) yes
Pt(1) P(2) C(41) C(46) -93.0(6) yes
C(2) O(1) C(5) O(2) 21(3) yes
C(3) O(2) C(5) O(1) 2(3) yes
O(1) C(3) C(3) O(2) 37(2) yes
C(2) C(4) C(4) P(1) 97(2) yes
