#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/20/7012035.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_7012035
loop_
_publ_author_name
'Balakrishna, Maravanji S.'
'Panda, Rashmishree'
'Mague, Joel T.'
_publ_section_title
;
 Synthesis and derivatization, structures and transition metal
 chemistry of a new large bite bis(phosphinite) derived from
 bis(2-hydroxy-1-naphthyl)methane
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4617
_journal_paper_doi               10.1039/b206994f
_journal_year                    2002
_chemical_formula_sum            'C46 H38 Cl4 O3 P2 Pt'
_chemical_formula_weight         1037.58
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.30(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.357(3)
_cell_length_b                   11.005(2)
_cell_length_c                   26.594(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      20.06
_cell_volume                     4313.8(13)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS, 1997)'
_computing_publication_material  'SHELXTL (Bruker AXS, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'θ/2θ 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  0.1381
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            7934
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        20
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.614
_exptl_absorpt_correction_T_max  0.2587
_exptl_absorpt_correction_T_min  0.1974
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ψ scans (North, et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         3.367
_refine_diff_density_min         -3.710
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1246P)²+1.4790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1858
_reflns_number_gt                5065
_reflns_number_total             7630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206994f.txt
_cod_data_source_block           msb121
_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_cell_volume        4314(1)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7012035
_computing_data-reduction        'XCAD4 (Harms, 1996)'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pt Pt 0.24507(2) 0.08910(3) 0.771645(15) 0.04095(16) Uani 1 1 d . . .
Cl1 Cl 0.2794(2) 0.1255(3) 0.69240(12) 0.0649(8) Uani 1 1 d . . .
Cl2 Cl 0.1704(2) -0.0855(3) 0.73304(13) 0.0677(8) Uani 1 1 d . . .
P1 P 0.20845(16) 0.0571(2) 0.84593(10) 0.0410(6) Uani 1 1 d . . .
P2 P 0.32767(16) 0.2544(2) 0.79974(10) 0.0402(6) Uani 1 1 d . . .
O1 O 0.2940(4) 0.0335(6) 0.8959(3) 0.0439(15) Uani 1 1 d . . .
O2 O 0.3527(4) 0.2682(6) 0.8627(3) 0.0436(15) Uani 1 1 d . . .
C1 C 0.1549(6) 0.1805(9) 0.8686(5) 0.050(3) Uani 1 1 d . . .
C2 C 0.1682(9) 0.1981(12) 0.9220(6) 0.074(4) Uani 1 1 d . . .
H2 H 0.2067 0.1463 0.9458 0.089 Uiso 1 1 calc R . .
C3 C 0.1252(12) 0.2915(14) 0.9402(7) 0.093(5) Uani 1 1 d . . .
H3 H 0.1369 0.3046 0.9761 0.112 Uiso 1 1 calc R . .
C4 C 0.0650(11) 0.3653(15) 0.9053(9) 0.099(6) Uani 1 1 d . . .
H4 H 0.0339 0.4260 0.9175 0.119 Uiso 1 1 calc R . .
C5 C 0.0503(10) 0.3487(15) 0.8506(9) 0.106(6) Uani 1 1 d . . .
H5 H 0.0104 0.3993 0.8269 0.127 Uiso 1 1 calc R . .
C6 C 0.0954(9) 0.2571(13) 0.8327(6) 0.081(4) Uani 1 1 d . . .
H6 H 0.0864 0.2462 0.7969 0.097 Uiso 1 1 calc R . .
C7 C 0.1346(7) -0.0685(9) 0.8496(4) 0.049(2) Uani 1 1 d . . .
C8 C 0.0494(7) -0.0748(11) 0.8151(5) 0.060(3) Uani 1 1 d . . .
H8 H 0.0303 -0.0168 0.7889 0.072 Uiso 1 1 calc R . .
C9 C -0.0086(8) -0.1704(15) 0.8200(6) 0.082(4) Uani 1 1 d . . .
H9 H -0.0660 -0.1755 0.7963 0.098 Uiso 1 1 calc R . .
C10 C 0.0169(10) -0.2547(14) 0.8581(7) 0.084(4) Uani 1 1 d . . .
H10 H -0.0227 -0.3164 0.8611 0.101 Uiso 1 1 calc R . .
C11 C 0.1019(10) -0.2478(12) 0.8920(7) 0.088(5) Uani 1 1 d . . .
H11 H 0.1211 -0.3071 0.9177 0.106 Uiso 1 1 calc R . .
C12 C 0.1604(8) -0.1533(11) 0.8888(5) 0.067(3) Uani 1 1 d . . .
H12 H 0.2170 -0.1475 0.9133 0.080 Uiso 1 1 calc R . .
C13 C 0.3784(6) -0.0116(9) 0.8926(4) 0.043(2) Uani 1 1 d . . .
C14 C 0.3793(8) -0.1133(9) 0.8615(4) 0.051(3) Uani 1 1 d . . .
H14 H 0.3252 -0.1480 0.8419 0.061 Uiso 1 1 calc R . .
C15 C 0.4592(8) -0.1603(9) 0.8603(4) 0.055(3) Uani 1 1 d . . .
H15 H 0.4602 -0.2276 0.8394 0.066 Uiso 1 1 calc R . .
C16 C 0.5415(7) -0.1095(9) 0.8903(4) 0.049(3) Uani 1 1 d . . .
C17 C 0.6281(9) -0.1597(11) 0.8902(5) 0.063(3) Uani 1 1 d . . .
H17 H 0.6302 -0.2265 0.8692 0.076 Uiso 1 1 calc R . .
C18 C 0.7068(9) -0.1105(13) 0.9204(6) 0.079(4) Uani 1 1 d . . .
H18 H 0.7623 -0.1450 0.9209 0.095 Uiso 1 1 calc R . .
C19 C 0.7035(8) -0.0077(12) 0.9507(6) 0.069(3) Uani 1 1 d . . .
H19 H 0.7573 0.0261 0.9712 0.082 Uiso 1 1 calc R . .
C20 C 0.6238(7) 0.0434(11) 0.9506(5) 0.060(3) Uani 1 1 d . . .
H20 H 0.6245 0.1128 0.9706 0.072 Uiso 1 1 calc R . .
C21 C 0.5386(6) -0.0042(9) 0.9213(4) 0.043(2) Uani 1 1 d . . .
C22 C 0.4538(6) 0.0454(8) 0.9219(4) 0.039(2) Uani 1 1 d . . .
C23 C 0.4457(6) 0.1556(9) 0.9558(4) 0.043(2) Uani 1 1 d . . .
H23A H 0.3827 0.1632 0.9556 0.052 Uiso 1 1 calc R . .
H23B H 0.4806 0.1388 0.9915 0.052 Uiso 1 1 calc R . .
C24 C 0.4765(6) 0.2776(8) 0.9400(4) 0.040(2) Uani 1 1 d . . .
C25 C 0.5489(7) 0.3433(9) 0.9745(4) 0.047(2) Uani 1 1 d . . .
C26 C 0.5967(7) 0.3073(10) 1.0246(4) 0.055(3) Uani 1 1 d . . .
H26 H 0.5810 0.2343 1.0373 0.066 Uiso 1 1 calc R . .
C27 C 0.6646(8) 0.3727(12) 1.0558(5) 0.064(3) Uani 1 1 d . . .
H27 H 0.6932 0.3450 1.0894 0.077 Uiso 1 1 calc R . .
C28 C 0.6928(8) 0.4812(12) 1.0386(5) 0.071(3) Uani 1 1 d . . .
H28 H 0.7425 0.5228 1.0596 0.085 Uiso 1 1 calc R . .
C29 C 0.6459(8) 0.5272(11) 0.9894(5) 0.061(3) Uani 1 1 d . . .
H29 H 0.6614 0.6022 0.9783 0.073 Uiso 1 1 calc R . .
C30 C 0.5754(7) 0.4588(10) 0.9570(4) 0.051(2) Uani 1 1 d . . .
C31 C 0.5240(8) 0.5048(10) 0.9075(5) 0.061(3) Uani 1 1 d . . .
H31 H 0.5404 0.5786 0.8957 0.074 Uiso 1 1 calc R . .
C32 C 0.4528(7) 0.4445(9) 0.8775(5) 0.054(3) Uani 1 1 d . . .
H32 H 0.4188 0.4781 0.8460 0.065 Uiso 1 1 calc R . .
C33 C 0.4293(6) 0.3308(9) 0.8933(4) 0.042(2) Uani 1 1 d . . .
C34 C 0.4376(6) 0.2543(8) 0.7878(4) 0.044(2) Uani 1 1 d . . .
C35 C 0.4903(7) 0.1520(9) 0.8035(4) 0.047(2) Uani 1 1 d . . .
H35 H 0.4645 0.0830 0.8136 0.057 Uiso 1 1 calc R . .
C36 C 0.5809(7) 0.1504(11) 0.8043(5) 0.057(3) Uani 1 1 d . . .
H36 H 0.6164 0.0820 0.8162 0.069 Uiso 1 1 calc R . .
C37 C 0.6184(7) 0.2526(11) 0.7872(5) 0.059(3) Uani 1 1 d . . .
H37 H 0.6793 0.2534 0.7880 0.071 Uiso 1 1 calc R . .
C38 C 0.5663(8) 0.3488(11) 0.7698(5) 0.064(3) Uani 1 1 d . . .
H38 H 0.5914 0.4150 0.7572 0.077 Uiso 1 1 calc R . .
C39 C 0.4751(7) 0.3547(10) 0.7697(4) 0.056(3) Uani 1 1 d . . .
H39 H 0.4405 0.4238 0.7578 0.067 Uiso 1 1 calc R . .
C40 C 0.2706(7) 0.3912(9) 0.7722(4) 0.047(2) Uani 1 1 d . . .
C41 C 0.2534(7) 0.4226(10) 0.7202(5) 0.061(3) Uani 1 1 d . . .
H41 H 0.2773 0.3744 0.6986 0.074 Uiso 1 1 calc R . .
C42 C 0.2031(8) 0.5206(10) 0.6993(5) 0.063(3) Uani 1 1 d . . .
H42 H 0.1919 0.5383 0.6639 0.076 Uiso 1 1 calc R . .
C43 C 0.1679(8) 0.5954(10) 0.7317(8) 0.086(5) Uani 1 1 d . . .
H43 H 0.1343 0.6639 0.7179 0.104 Uiso 1 1 calc R . .
C44 C 0.1831(10) 0.5674(12) 0.7839(7) 0.086(4) Uani 1 1 d . . .
H44 H 0.1585 0.6158 0.8051 0.103 Uiso 1 1 calc R . .
C45 C 0.2353(8) 0.4662(10) 0.8048(6) 0.066(3) Uani 1 1 d . . .
H45 H 0.2470 0.4481 0.8402 0.079 Uiso 1 1 calc R . .
C46 C 0.1983(15) -0.0879(14) 0.5933(8) 0.114(6) Uani 1 1 d . . .
H46A H 0.2597 -0.0575 0.5994 0.137 Uiso 1 1 calc R . .
H46B H 0.1841 -0.0861 0.6266 0.137 Uiso 1 1 calc R . .
Cl3 Cl 0.1286(5) 0.0069(9) 0.5527(3) 0.202(4) Uani 1 1 d . . .
Cl4 Cl 0.1968(10) -0.2291(8) 0.5746(4) 0.281(6) Uani 1 1 d . . .
O3 O 0.9627(11) -0.029(2) 0.9508(7) 0.203(9) 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 0.0033 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
P2 Pt P1 95.37(9) . . ?
P2 Pt Cl2 171.54(10) . . ?
P1 Pt Cl2 92.56(10) . . ?
P2 Pt Cl1 84.91(10) . . ?
P1 Pt Cl1 178.29(10) . . ?
Cl2 Pt Cl1 87.25(11) . . ?
O1 P1 C1 101.1(5) . . ?
O1 P1 C7 102.2(4) . . ?
C1 P1 C7 102.0(4) . . ?
O1 P1 Pt 114.0(2) . . ?
C1 P1 Pt 115.8(4) . . ?
C7 P1 Pt 119.1(4) . . ?
O2 P2 C40 106.9(4) . . ?
O2 P2 C34 102.7(4) . . ?
C40 P2 C34 107.7(5) . . ?
O2 P2 Pt 111.9(3) . . ?
C40 P2 Pt 112.5(3) . . ?
C34 P2 Pt 114.5(3) . . ?
C13 O1 P1 123.9(6) . . ?
C33 O2 P2 124.2(6) . . ?
C2 C1 C6 119.6(11) . . ?
C2 C1 P1 120.2(9) . . ?
C6 C1 P1 120.2(10) . . ?
C3 C2 C1 120.9(14) . . ?
C4 C3 C2 119.9(16) . . ?
C3 C4 C5 120.0(13) . . ?
C6 C5 C4 119.7(15) . . ?
C5 C6 C1 119.8(15) . . ?
C8 C7 C12 119.4(10) . . ?
C8 C7 P1 119.9(9) . . ?
C12 C7 P1 120.6(9) . . ?
C7 C8 C9 119.1(12) . . ?
C10 C9 C8 121.7(13) . . ?
C9 C10 C11 118.7(13) . . ?
C10 C11 C12 121.0(14) . . ?
C7 C12 C11 120.0(13) . . ?
C22 C13 C14 124.4(9) . . ?
C22 C13 O1 116.9(9) . . ?
C14 C13 O1 118.7(9) . . ?
C15 C14 C13 119.0(11) . . ?
C14 C15 C16 121.1(10) . . ?
C15 C16 C21 118.7(9) . . ?
C15 C16 C17 122.0(11) . . ?
C21 C16 C17 119.3(10) . . ?
C18 C17 C16 120.9(12) . . ?
C17 C18 C19 119.4(11) . . ?
C20 C19 C18 121.2(13) . . ?
C19 C20 C21 122.9(12) . . ?
C22 C21 C20 124.0(10) . . ?
C22 C21 C16 119.8(9) . . ?
C20 C21 C16 116.2(9) . . ?
C13 C22 C21 117.1(9) . . ?
C13 C22 C23 120.4(8) . . ?
C21 C22 C23 122.5(9) . . ?
C24 C23 C22 117.0(7) . . ?
C33 C24 C25 118.9(9) . . ?
C33 C24 C23 119.8(9) . . ?
C25 C24 C23 121.2(9) . . ?
C26 C25 C24 125.6(10) . . ?
C26 C25 C30 115.9(10) . . ?
C24 C25 C30 118.5(9) . . ?
C27 C26 C25 123.3(12) . . ?
C26 C27 C28 121.1(12) . . ?
C27 C28 C29 119.5(11) . . ?
C30 C29 C28 119.1(11) . . ?
C29 C30 C31 120.6(11) . . ?
C29 C30 C25 120.9(10) . . ?
C31 C30 C25 118.3(10) . . ?
C32 C31 C30 121.6(10) . . ?
C31 C32 C33 120.2(11) . . ?
C24 C33 C32 122.3(10) . . ?
C24 C33 O2 117.1(8) . . ?
C32 C33 O2 120.6(9) . . ?
C35 C34 C39 119.2(9) . . ?
C35 C34 P2 116.5(7) . . ?
C39 C34 P2 123.9(8) . . ?
C34 C35 C36 121.1(10) . . ?
C35 C36 C37 119.2(10) . . ?
C38 C37 C36 119.5(10) . . ?
C37 C38 C39 122.8(10) . . ?
C34 C39 C38 118.1(10) . . ?
C41 C40 C45 118.1(11) . . ?
C41 C40 P2 123.7(9) . . ?
C45 C40 P2 118.0(8) . . ?
C42 C41 C40 122.7(12) . . ?
C41 C42 C43 119.2(13) . . ?
C44 C43 C42 120.2(11) . . ?
C43 C44 C45 119.8(13) . . ?
C44 C45 C40 120.0(13) . . ?
Cl4 C46 Cl3 116.7(13) . . ?
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
Pt P2 2.223(2) . ?
Pt P1 2.229(3) . ?
Pt Cl2 2.324(3) . ?
Pt Cl1 2.346(3) . ?
P1 O1 1.606(7) . ?
P1 C1 1.779(10) . ?
P1 C7 1.808(10) . ?
P2 O2 1.617(7) . ?
P2 C40 1.792(11) . ?
P2 C34 1.803(9) . ?
O1 C13 1.413(11) . ?
O2 C33 1.407(11) . ?
C1 C2 1.391(16) . ?
C1 C6 1.402(16) . ?
C2 C3 1.381(18) . ?
C3 C4 1.38(2) . ?
C4 C5 1.42(3) . ?
C5 C6 1.38(2) . ?
C7 C8 1.372(15) . ?
C7 C12 1.373(16) . ?
C8 C9 1.408(18) . ?
C9 C10 1.35(2) . ?
C10 C11 1.37(2) . ?
C11 C12 1.392(16) . ?
C13 C22 1.355(13) . ?
C13 C14 1.393(14) . ?
C14 C15 1.340(14) . ?
C15 C16 1.407(16) . ?
C16 C21 1.430(15) . ?
C16 C17 1.441(14) . ?
C17 C18 1.362(19) . ?
C18 C19 1.398(19) . ?
C19 C20 1.346(15) . ?
C20 C21 1.422(15) . ?
C21 C22 1.416(12) . ?
C22 C23 1.537(14) . ?
C23 C24 1.521(13) . ?
C24 C33 1.381(13) . ?
C24 C25 1.424(14) . ?
C25 C26 1.387(15) . ?
C25 C30 1.450(15) . ?
C26 C27 1.344(16) . ?
C27 C28 1.391(18) . ?
C28 C29 1.399(17) . ?
C29 C30 1.398(15) . ?
C30 C31 1.426(15) . ?
C31 C32 1.335(15) . ?
C32 C33 1.399(14) . ?
C34 C35 1.381(13) . ?
C34 C39 1.393(13) . ?
C35 C36 1.385(13) . ?
C36 C37 1.397(15) . ?
C37 C38 1.329(16) . ?
C38 C39 1.401(15) . ?
C40 C41 1.378(15) . ?
C40 C45 1.410(16) . ?
C41 C42 1.352(15) . ?
C42 C43 1.41(2) . ?
C43 C44 1.38(2) . ?
C44 C45 1.394(18) . ?
C46 Cl4 1.630(16) . ?
C46 Cl3 1.658(19) . ?
