#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:56:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179944 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/39/7023963.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_7023963
loop_
_publ_author_name
'Batcup, Rhys'
'Chiu, Frederick Sin Nang'
'Annibale, Vincent T.'
'Huh, Jung-Eun Ustina'
'Tan, Runyu'
'Song, Datong'
_publ_section_title
;
 Selective one-pot syntheses of Pt(II)-Cu(I) heterobimetallic complexes of
 4,5-diazafluorenide derivatives.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16343
_journal_page_last               16350
_journal_paper_doi               10.1039/c3dt52135d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C35 H47 N2 Na O6 Pt'
_chemical_formula_weight         809.82
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 113.916(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3296(11)
_cell_length_b                   17.6541(10)
_cell_length_c                   12.0217(8)
_cell_measurement_reflns_used    13313
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      2.960
_cell_volume                     3556.1(4)
_computing_cell_refinement       'Bruker Apex 2 software package'
_computing_data_collection       'Bruker Apex 2 software package'
_computing_data_reduction        'Bruker Apex 2 software package'
_computing_molecular_graphics    'ORTEP and POV-Ray'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13313
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.960
_exptl_absorpt_coefficient_mu    4.002
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex 2'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0233P)²+1.5514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0494
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2873
_reflns_number_total             3138
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt52135d.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7023963
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.240
_shelx_estimated_absorpt_t_max   0.825
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.17326(2) 0.2500 0.02339(7) Uani 1 2 d S T P . .
Na1 Na 0.5000 0.28763(10) 0.7500 0.0265(4) Uani 1 2 d S T P C .
O1 O 0.43246(14) 0.18165(12) 0.7754(2) 0.0398(6) Uani 1 1 d . . . . .
O2 O 0.45609(14) 0.36701(15) 0.8626(2) 0.0509(7) Uani 1 1 d . . . . .
O3 O 0.38945(15) 0.30901(15) 0.5543(2) 0.0470(7) Uani 1 1 d . . . . .
N1 N 0.41518(13) 0.26597(14) 0.1913(2) 0.0255(6) Uani 1 1 d . . . . .
C1 C 0.33608(16) 0.27583(19) 0.1364(3) 0.0292(7) Uani 1 1 d . . . . .
H1 H 0.3020 0.2328 0.1141 0.035 Uiso 1 1 calc R U . . .
C2 C 0.30241(17) 0.3491(2) 0.1113(3) 0.0319(8) Uani 1 1 d . . . . .
H2 H 0.2461 0.3538 0.0705 0.038 Uiso 1 1 calc R U . . .
C3 C 0.34785(17) 0.41394(19) 0.1434(3) 0.0294(7) Uani 1 1 d . . . . .
H3 H 0.3235 0.4625 0.1259 0.035 Uiso 1 1 calc R U . . .
C4 C 0.43161(17) 0.40650(18) 0.2031(3) 0.0260(7) Uani 1 1 d . . . . .
C5 C 0.45847(17) 0.33009(16) 0.2214(3) 0.0226(6) Uani 1 1 d . . . . .
C6 C 0.5000 0.4542(3) 0.2500 0.0272(10) Uani 1 2 d S T P . .
H6 H 0.5000 0.5080 0.2500 0.033 Uiso 1 2 calc R U P . .
C7 C 0.41633(17) 0.09317(17) 0.1920(3) 0.0263(7) Uani 1 1 d . . . . .
C8 C 0.36374(18) 0.0801(2) 0.2482(3) 0.0372(8) Uani 1 1 d . . . . .
H8 H 0.3682 0.1106 0.3158 0.045 Uiso 1 1 calc R U . . .
C9 C 0.30549(19) 0.0244(2) 0.2088(3) 0.0437(9) Uani 1 1 d . . . . .
H9 H 0.2718 0.0171 0.2506 0.052 Uiso 1 1 calc R U . . .
C10 C 0.29578(19) -0.0203(2) 0.1100(3) 0.0432(9) Uani 1 1 d . . . . .
H10 H 0.2556 -0.0582 0.0830 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3456(2) -0.0089(2) 0.0510(3) 0.0407(9) Uani 1 1 d . . . . .
H11 H 0.3392 -0.0388 -0.0180 0.049 Uiso 1 1 calc R U . . .
C12 C 0.40542(18) 0.04613(17) 0.0921(3) 0.0310(7) Uani 1 1 d . . . . .
H12 H 0.4398 0.0520 0.0512 0.037 Uiso 1 1 calc R U . . .
C13 C 0.48155(18) 0.11591(19) 0.7948(3) 0.0334(8) Uani 1 1 d . . . . .
H13A H 0.4489 0.0697 0.7846 0.040 Uiso 1 1 calc R U . C .
H13B H 0.5237 0.1163 0.8785 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3881(3) 0.1814(2) 0.8500(5) 0.0586(12) Uani 1 1 d . . . . .
H14A H 0.3559 0.1352 0.8343 0.088 Uiso 1 1 calc R U . . .
H14B H 0.3531 0.2258 0.8307 0.088 Uiso 1 1 calc R U . . .
H14C H 0.4252 0.1830 0.9359 0.088 Uiso 1 1 calc R U . . .
C15 C 0.3796(3) 0.3976(3) 0.8339(5) 0.0686(13) Uani 1 1 d . . . . .
H15A H 0.3585 0.3783 0.8914 0.103 Uiso 1 1 calc R U . . .
H15B H 0.3440 0.3828 0.7510 0.103 Uiso 1 1 calc R U . . .
H15C H 0.3832 0.4530 0.8395 0.103 Uiso 1 1 calc R U . . .
C16 C 0.4858(3) 0.3858(2) 0.5213(3) 0.0663(13) Uani 1 1 d . . . . .
H16A H 0.4947 0.4388 0.5029 0.080 Uiso 0.5 1 d R U P A 1
H16B H 0.4931 0.3530 0.4598 0.080 Uiso 0.5 1 d R U P A 1
H16C H 0.4648 0.4349 0.5263 0.080 Uiso 0.5 1 d R U P B 2
H16D H 0.5113 0.3896 0.4658 0.080 Uiso 0.5 1 d R U P B 2
C17A C 0.4144(5) 0.3793(6) 0.5109(8) 0.052(2) Uani 0.5 1 d . . P C 1
H17A H 0.3791 0.3853 0.4236 0.063 Uiso 0.5 1 calc R U P C 1
H17B H 0.4035 0.4225 0.5544 0.063 Uiso 0.5 1 calc R U P C 1
C17B C 0.4126(5) 0.3278(5) 0.4662(7) 0.0437(18) Uani 0.5 1 d . . P C 2
H17C H 0.3679 0.3518 0.3979 0.052 Uiso 0.5 1 calc R U P C 2
H17D H 0.4293 0.2820 0.4351 0.052 Uiso 0.5 1 calc R U P C 2
C18A C 0.3785(5) 0.2508(5) 0.4677(7) 0.055(2) Uani 0.5 1 d . . P C 1
H18A H 0.3345 0.2644 0.3906 0.082 Uiso 0.5 1 calc R U P C 1
H18B H 0.3659 0.2032 0.4979 0.082 Uiso 0.5 1 calc R U P C 1
H18C H 0.4276 0.2445 0.4546 0.082 Uiso 0.5 1 calc R U P C 1
C18B C 0.3210(5) 0.2532(6) 0.5096(8) 0.068(3) Uani 0.5 1 d . . P C 2
H18D H 0.2753 0.2762 0.4433 0.101 Uiso 0.5 1 calc R U P C 2
H18E H 0.3059 0.2400 0.5765 0.101 Uiso 0.5 1 calc R U P C 2
H18F H 0.3375 0.2074 0.4799 0.101 Uiso 0.5 1 calc R U P C 2
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'
N N 0.0061 0.0033 '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'
Na Na 0.0362 0.0249 '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
C7 Pt1 C7 89.60(16) . 2_655
C7 Pt1 N1 176.21(10) . 2_655
C7 Pt1 N1 94.19(11) 2_655 2_655
C7 Pt1 N1 94.19(11) . .
C7 Pt1 N1 176.21(10) 2_655 .
N1 Pt1 N1 82.02(13) 2_655 .
O2 Na1 O2 105.22(15) 2_656 .
O2 Na1 O1 94.61(9) 2_656 2_656
O2 Na1 O1 153.42(10) . 2_656
O2 Na1 O1 153.42(10) 2_656 .
O2 Na1 O1 94.61(9) . .
O1 Na1 O1 73.23(12) 2_656 .
O2 Na1 O3 71.97(9) 2_656 .
O2 Na1 O3 96.95(10) . .
O1 Na1 O3 106.04(10) 2_656 .
O1 Na1 O3 88.45(9) . .
O2 Na1 O3 96.95(10) 2_656 2_656
O2 Na1 O3 71.97(9) . 2_656
O1 Na1 O3 88.45(9) 2_656 2_656
O1 Na1 O3 106.04(10) . 2_656
O3 Na1 O3 162.14(15) . 2_656
C13 O1 C14 112.0(2) . .
C13 O1 Na1 109.90(17) . .
C14 O1 Na1 123.4(2) . .
C15 O2 C16 115.4(3) . 2_656
C15 O2 Na1 129.7(3) . .
C16 O2 Na1 114.9(2) 2_656 .
C18A O3 C17A 108.6(6) . .
C17B O3 C18B 111.4(5) . .
C17B O3 Na1 113.5(4) . .
C18A O3 Na1 114.3(4) . .
C17A O3 Na1 102.4(3) . .
C18B O3 Na1 119.3(4) . .
C1 N1 C5 115.2(3) . .
C1 N1 Pt1 138.5(2) . .
C5 N1 Pt1 106.30(18) . .
N1 C1 C2 121.1(3) . .
C3 C2 C1 122.7(3) . .
C2 C3 C4 118.3(3) . .
C3 C4 C5 113.8(3) . .
C3 C4 C6 138.4(3) . .
C5 C4 C6 107.8(3) . .
N1 C5 C5 122.69(16) . 2_655
N1 C5 C4 128.8(3) . .
C5 C5 C4 108.47(16) 2_655 .
C4 C6 C4 107.5(4) . 2_655
C8 C7 C12 115.3(3) . .
C8 C7 Pt1 122.0(2) . .
C12 C7 Pt1 122.7(2) . .
C9 C8 C7 122.5(3) . .
C10 C9 C8 120.9(3) . .
C9 C10 C11 118.6(3) . .
C10 C11 C12 120.5(3) . .
C11 C12 C7 122.1(3) . .
O1 C13 C13 108.9(2) . 2_656
C17A C16 O2 114.3(5) . 2_656
O2 C16 C17B 115.4(4) 2_656 .
C16 C17A O3 119.5(7) . .
O3 C17B C16 108.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C7 1.993(3) .
Pt1 C7 1.993(3) 2_655
Pt1 N1 2.169(2) 2_655
Pt1 N1 2.169(2) .
Na1 O2 2.308(3) 2_656
Na1 O2 2.308(3) .
Na1 O1 2.331(3) 2_656
Na1 O1 2.331(3) .
Na1 O3 2.432(2) .
Na1 O3 2.432(2) 2_656
Na1 C17A 3.112(7) 2_656
Na1 C17A 3.112(7) .
Na1 C13 3.121(4) .
Na1 C13 3.121(4) 2_656
O1 C13 1.429(4) .
O1 C14 1.433(4) .
O2 C15 1.408(4) .
O2 C16 1.410(5) 2_656
O3 C17B 1.334(8) .
O3 C18A 1.419(8) .
O3 C17A 1.488(10) .
O3 C18B 1.512(8) .
N1 C1 1.339(3) .
N1 C5 1.345(4) .
C1 C2 1.412(5) .
C2 C3 1.376(5) .
C3 C4 1.413(4) .
C4 C5 1.422(4) .
C4 C6 1.423(4) .
C5 C5 1.394(6) 2_655
C6 C4 1.423(4) 2_655
C7 C8 1.403(4) .
C7 C12 1.406(4) .
C8 C9 1.386(5) .
C9 C10 1.376(5) .
C10 C11 1.379(5) .
C11 C12 1.397(5) .
C13 C13 1.485(6) 2_656
C16 C17A 1.269(9) .
C16 O2 1.410(5) 2_656
C16 C17B 1.602(9) .
