#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/04/4110412.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_4110412
loop_
_publ_author_name
'Nathan M. West'
'Stefan Reinartz'
'Peter S. White'
'Joseph L. Templeton'
_publ_section_title
;
 Carbon Monoxide Promoted Reductive Elimination of Hydrogen from Tp'
 Platinum Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2059
_journal_page_last               2066
_journal_paper_doi               10.1021/ja056766m
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C16 H23 B1 N6 O1 Pt1'
_chemical_formula_sum            'C16 H23 B N6 O Pt'
_chemical_formula_weight         521.30
_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
_audit_creation_date             04-08-23
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 110.744(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5767(5)
_cell_length_b                   7.8292(3)
_cell_length_c                   18.9222(6)
_cell_measurement_reflns_used    6481
_cell_measurement_temperature    173
_cell_measurement_theta_max      56
_cell_measurement_theta_min      3
_cell_volume                     1880.94(12)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1K'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4538
_diffrn_reflns_theta_full        28.032
_diffrn_reflns_theta_max         28.032
_diffrn_reflns_theta_min         1.609
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.476
_exptl_absorpt_correction_T_max  0.33
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.61
_refine_diff_density_min         -2.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.000234
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 p=P(6)*max(Fo²,0) + (1-P(6))Fc² 
 Method = SHELXL 97 (Sheldrick, 1997) 
 W = 1. / [sigma²(F*)+(P(1)p)²+P(2)p+P(4)+P(5)Sin(theta) ] 
 P(i) are: 
 0.865E-01 44.9 0.00 0.00 0.00 0.333 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1700
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1700
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                3870
_reflns_number_total             4538
_reflns_threshold_expression     I>2.00u(I)
_oxford_refine_ls_scale          0.073
_oxford_structure_analysis_title 'c04205 in P2(1)/n'
_cod_data_source_file            ja056766msi20051003_054914.cif
_cod_data_source_block           c04205
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C16 H23 B1 N6 O1 Pt1'
_cod_database_code               4110412
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Pt1 Pt -0.0553 0.8765 0.1481 0.0217 1.0000 Uani .
C2 C -0.0351 0.7745 0.0674 0.0275 1.0000 Uani .
O3 O -0.0245 0.7169 0.0154 0.0609 1.0000 Uani .
B4 B 0.0350 0.9000 0.3383 0.0173 1.0000 Uani .
N5 N -0.0116 0.6775 0.2309 0.0125 1.0000 Uani .
N6 N 0.0225 0.7128 0.3067 0.0136 1.0000 Uani .
C7 C 0.0456 0.5661 0.3474 0.0155 1.0000 Uani .
C8 C 0.0237 0.4336 0.2944 0.0225 1.0000 Uani .
C9 C -0.0125 0.5058 0.2240 0.0238 1.0000 Uani .
C10 C 0.0890 0.5605 0.4309 0.0286 1.0000 Uani .
C11 C -0.0458 0.4232 0.1484 0.0382 1.0000 Uani .
N12 N 0.1033 1.0139 0.2408 0.0157 1.0000 Uani .
N13 N 0.1166 0.9987 0.3151 0.0170 1.0000 Uani .
C14 C 0.2061 1.0735 0.3588 0.0248 1.0000 Uani .
C15 C 0.2549 1.1390 0.3106 0.0274 1.0000 Uani .
C16 C 0.1869 1.1004 0.2385 0.0236 1.0000 Uani .
C17 C 0.2431 1.0755 0.4435 0.0394 1.0000 Uani .
C18 C 0.1987 1.1376 0.1639 0.0370 1.0000 Uani .
N19 N -0.1227 0.9943 0.2190 0.0152 1.0000 Uani .
N20 N -0.0771 0.9892 0.2964 0.0158 1.0000 Uani .
C21 C -0.1405 1.0737 0.3262 0.0225 1.0000 Uani .
C22 C -0.2257 1.1329 0.2697 0.0255 1.0000 Uani .
C23 C -0.2147 1.0808 0.2037 0.0256 1.0000 Uani .
C24 C -0.1105 1.0966 0.4114 0.0356 1.0000 Uani .
C25 C -0.2874 1.1073 0.1236 0.0351 1.0000 Uani .
H131 H 0.0297 0.3093 0.3074 0.0213 1.0000 Uiso R
H171 H -0.2864 1.1985 0.2742 0.0287 1.0000 Uiso R
H201 H 0.1000 0.4393 0.4487 0.0222 1.0000 Uiso R
H202 H 0.0384 0.6172 0.4510 0.0222 1.0000 Uiso R
H203 H 0.1578 0.6225 0.4494 0.0222 1.0000 Uiso R
H281 H 0.3245 1.1988 0.3263 0.0365 1.0000 Uiso R
H331 H 0.3117 1.1378 0.4638 0.0519 1.0000 Uiso R
H332 H 0.1894 1.1359 0.4594 0.0519 1.0000 Uiso R
H333 H 0.2525 0.9563 0.4638 0.0519 1.0000 Uiso R
H421 H -0.3513 1.1713 0.1234 0.0441 1.0000 Uiso R
H422 H -0.2501 1.1745 0.0958 0.0441 1.0000 Uiso R
H423 H -0.3091 0.9941 0.0984 0.0441 1.0000 Uiso R
H31 H 0.0538 0.8990 0.3922 0.0386 1.0000 Uiso R
H21 H -0.0406 0.3017 0.1555 0.0492 1.0000 Uiso R
H22 H -0.1174 0.4534 0.1197 0.0492 1.0000 Uiso R
H23 H -0.0011 0.4590 0.1216 0.0492 1.0000 Uiso R
H151 H 0.2629 1.2001 0.1734 0.0491 1.0000 Uiso R
H152 H 0.1402 1.2052 0.1331 0.0491 1.0000 Uiso R
H153 H 0.2014 1.0330 0.1381 0.0491 1.0000 Uiso R
H121 H -0.1648 1.1584 0.4220 0.0476 1.0000 Uiso R
H122 H -0.0455 1.1585 0.4312 0.0476 1.0000 Uiso R
H123 H -0.1022 0.9861 0.4348 0.0476 1.0000 Uiso R
H11 H -0.1525 0.9198 0.0603 0.0260 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_oxford_twin_element_scale_factors
0.783
0.117
0.100
