Synthesis and optical characterisation of platinum(ii) poly-yne polymers incorporating substituted 1,4-diethynylbenzene derivatives and an investigation of the intermolecular interactions in the diethynylbenzene molecular precursorsElectronic supplementary information (ESI) available: atomic cooordinates for 6 and 7. See http://www.rsc.org/suppdata/nj/b2/b206946f/
Khan, Muhammad S.; Al-Mandhary, Muna R. A.; Al-Suti, Mohammed K.; Corcoran, Timothy C.; Al-Mahrooqi, Yaqoub; Attfield, J. Paul; Feeder, Neil; David, William I. F.; Shankland, Kenneth; Friend, Richard H.; Köhler, Anna; Marseglia, Elisabeth A.; Tedesco, Emilio; Tang, Chiu C.; Raithby, Paul R.; Collings, Jonathan C.; Roscoe, Karl P.; Batsanov, Andrei S.; Stimson, Lorna M.; Marder, Todd B.; New Journal of Chemistry 27 (2003) 140–; doi:10.1039/b206946f

data_7050421
_publ_section_title
;
 Synthesis and optical characterisation of platinum(ii) poly-yne
 polymers incorporating substituted 1,4-diethynylbenzene derivatives
 and an investigation of the intermolecular interactions in the
 diethynylbenzene molecular precursorsElectronic supplementary
 information (ESI) available: atomic cooordinates for 6 and 7. See
 http://www.rsc.org/suppdata/nj/b2/b206946f/
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              140
_journal_paper_doi               10.1039/b206946f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C10 H7 N'
_chemical_formula_weight         141.17
_chemical_name_systematic
; 
Compound 2
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.17(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9188(17)
_cell_length_b                   12.030(4)
_cell_length_c                   11.026(3)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      15.7
_cell_volume                     761.2(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54120
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1043
_diffrn_reflns_theta_full        54.97
_diffrn_reflns_theta_max         54.97
_diffrn_reflns_theta_min         5.53
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.9199
_exptl_absorpt_correction_T_min  0.8137
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+0.3480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                777
_reflns_number_total             959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206946f.txt
_cod_data_source_block           em9815
_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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'No' was replaced with
'none' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7050421