#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060111.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_4060111
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049211t
_journal_year                    2005
_chemical_formula_sum            'C26 H28 F12 N O P Pt'
_chemical_formula_weight         824.55
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000(3)
_cell_angle_beta                 91.664(3)
_cell_angle_gamma                90.000(3)
_cell_formula_units_Z            4
_cell_length_a                   8.1234(13)
_cell_length_b                   14.108(2)
_cell_length_c                   24.683(4)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     2827.6(8)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            45504
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.120
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            lt.yellow
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_meas      multirun
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       iregvblo
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0233P)²+4.1442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                5857
_reflns_number_total             6908
_reflns_threshold_expression     >2sigma(I)
_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      'P 21/c'
_cod_database_code               4060111
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
Pt1 Pt 0.316328(14) 0.782570(8) 0.096838(4) 0.02275(4) Uani 1 1 d . . .
P1 P 0.16229(9) 0.67811(5) 0.14401(3) 0.02128(15) Uani 1 1 d . . .
F1 F 0.1171(4) 0.9057(3) -0.16914(10) 0.0844(10) Uani 1 1 d . . .
F2 F -0.1155(4) 0.9099(4) -0.13607(11) 0.139(2) Uani 1 1 d . . .
F3 F -0.0221(6) 0.7844(3) -0.16935(14) 0.1150(15) Uani 1 1 d . . .
O1 O 0.4359(3) 0.79774(15) 0.17098(9) 0.0277(5) Uani 1 1 d . . .
N1 N 0.3929(3) 0.91678(18) 0.07499(11) 0.0278(5) Uani 1 1 d . . .
C2 C 0.4863(4) 0.9743(2) 0.10633(14) 0.0333(7) Uani 1 1 d . . .
H2A H 0.5517 0.9481 0.1340 0.040 Uiso 1 1 calc R . .
C3 C 0.4880(4) 1.0714(2) 0.09867(15) 0.0371(8) Uani 1 1 d . . .
H3A H 0.5555 1.1096 0.1206 0.044 Uiso 1 1 calc R . .
F4 F 0.3236(3) 0.58780(17) -0.06405(9) 0.0562(6) Uani 1 1 d . . .
C4 C 0.3885(4) 1.1118(2) 0.05815(16) 0.0376(8) Uani 1 1 d . . .
F5 F 0.1303(3) 0.55828(16) -0.01015(10) 0.0567(6) Uani 1 1 d . . .
C5 C 0.2954(4) 1.0518(2) 0.02564(15) 0.0350(8) Uani 1 1 d . . .
H1 H 0.230(5) 1.076(3) -0.0011(15) 0.035(10) Uiso 1 1 d . . .
F6 F 0.3695(3) 0.60124(15) 0.02114(9) 0.0494(6) Uani 1 1 d . . .
C6 C 0.2975(4) 0.9548(2) 0.03432(13) 0.0287(7) Uani 1 1 d . . .
F7 F 0.5034(3) 0.66617(14) 0.25537(8) 0.0393(5) Uani 1 1 d . . .
C7 C 0.2115(4) 0.8823(2) 0.00094(13) 0.0292(7) Uani 1 1 d . . .
F8 F 0.3988(3) 0.76140(18) 0.31259(8) 0.0500(6) Uani 1 1 d . . .
C8 C 0.1360(4) 0.9060(3) -0.04843(13) 0.0354(8) Uani 1 1 d . . .
H8A H 0.1165 0.9692 -0.0572 0.042 Uiso 1 1 calc R . .
F9 F 0.6066(3) 0.80480(17) 0.26639(10) 0.0507(6) Uani 1 1 d . . .
C9 C 0.0899(4) 0.8348(3) -0.08453(13) 0.0375(8) Uani 1 1 d . . .
F10 F 0.2074(3) 0.89953(17) 0.27825(10) 0.0562(6) Uani 1 1 d . . .
C10 C 0.1316(4) 0.7420(3) -0.07243(14) 0.0371(8) Uani 1 1 d . . .
H10A H 0.1115 0.6947 -0.0980 0.044 Uiso 1 1 calc R . .
F11 F 0.4195(3) 0.95543(15) 0.23870(10) 0.0544(6) Uani 1 1 d . . .
C11 C 0.2036(4) 0.7187(2) -0.02209(13) 0.0302(7) Uani 1 1 d . . .
F12 F 0.1944(3) 0.93081(15) 0.19318(10) 0.0517(6) Uani 1 1 d . . .
C12 C 0.2320(4) 0.7865(2) 0.01905(12) 0.0264(6) Uani 1 1 d . . .
C13 C 0.3795(5) 1.2176(2) 0.0503(2) 0.0498(10) Uani 1 1 d . . .
H13A H 0.2667 1.2377 0.0510 0.075 Uiso 1 1 calc R . .
H13B H 0.4246 1.2340 0.0160 0.075 Uiso 1 1 calc R . .
H13C H 0.4415 1.2485 0.0789 0.075 Uiso 1 1 calc R . .
C14 C 0.0154(5) 0.8599(4) -0.13856(15) 0.0494(10) Uani 1 1 d . . .
C15 C 0.2571(5) 0.6173(3) -0.01782(13) 0.0372(8) Uani 1 1 d . . .
C16 C 0.1933(4) 0.7298(2) 0.21297(12) 0.0254(6) Uani 1 1 d . . .
H16A H 0.0969 0.7666 0.2218 0.031 Uiso 1 1 calc R . .
H16B H 0.2044 0.6789 0.2392 0.031 Uiso 1 1 calc R . .
C17 C 0.3474(4) 0.7941(2) 0.21747(12) 0.0251(6) Uani 1 1 d . . .
C18 C 0.4649(4) 0.7571(3) 0.26309(13) 0.0333(7) Uani 1 1 d . . .
C19 C 0.2926(5) 0.8955(2) 0.23247(15) 0.0393(8) Uani 1 1 d . . .
C20 C -0.0660(4) 0.6966(2) 0.13156(13) 0.0284(7) Uani 1 1 d . . .
C21 C -0.1008(5) 0.8041(3) 0.13290(17) 0.0412(9) Uani 1 1 d . . .
H21A H -0.2132 0.8156 0.1217 0.062 Uiso 1 1 calc R . .
H21B H -0.0288 0.8361 0.1087 0.062 Uiso 1 1 calc R . .
H21C H -0.0821 0.8275 0.1691 0.062 Uiso 1 1 calc R . .
C22 C -0.1204(4) 0.6619(3) 0.07475(14) 0.0382(8) Uani 1 1 d . . .
H22A H -0.2352 0.6755 0.0686 0.057 Uiso 1 1 calc R . .
H22B H -0.1028 0.5948 0.0722 0.057 Uiso 1 1 calc R . .
H22C H -0.0572 0.6937 0.0480 0.057 Uiso 1 1 calc R . .
C23 C -0.1685(4) 0.6480(3) 0.17439(15) 0.0388(8) Uani 1 1 d . . .
H23A H -0.2822 0.6650 0.1690 0.058 Uiso 1 1 calc R . .
H23B H -0.1308 0.6679 0.2098 0.058 Uiso 1 1 calc R . .
H23C H -0.1568 0.5805 0.1713 0.058 Uiso 1 1 calc R . .
C24 C 0.2183(4) 0.5482(2) 0.15467(12) 0.0255(6) Uani 1 1 d . . .
C25 C 0.1265(5) 0.4829(2) 0.11406(15) 0.0392(8) Uani 1 1 d . . .
H25A H 0.1718 0.4201 0.1165 0.059 Uiso 1 1 calc R . .
H25B H 0.1385 0.5068 0.0780 0.059 Uiso 1 1 calc R . .
H25C H 0.0118 0.4809 0.1223 0.059 Uiso 1 1 calc R . .
C26 C 0.1800(4) 0.5123(2) 0.21185(13) 0.0329(7) Uani 1 1 d . . .
H26A H 0.1917 0.4446 0.2131 0.049 Uiso 1 1 calc R . .
H26B H 0.0693 0.5293 0.2203 0.049 Uiso 1 1 calc R . .
H26C H 0.2553 0.5407 0.2378 0.049 Uiso 1 1 calc R . .
C27 C 0.4036(4) 0.5406(2) 0.14609(13) 0.0320(7) Uani 1 1 d . . .
H27A H 0.4392 0.4767 0.1530 0.048 Uiso 1 1 calc R . .
H27B H 0.4612 0.5829 0.1705 0.048 Uiso 1 1 calc R . .
H27C H 0.4267 0.5573 0.1094 0.048 Uiso 1 1 calc R . .
