Synthesis, Characterization, and Surface Initiated Polymerization of Carbazole Functionalized Isocyanides
Schwartz, Erik; Lim, Eunhee; Gowda, Chandrakala M.; Liscio, Andrea; Fenwick, Oliver; Tu, Guoli; Palermo, Vincenzo; de Gelder, Rene; Cornelissen, Jeroen J. L. M.; Van Eck, Ernst R. H.; Kentgens, Arno P. M.; Cacialli, Franco; Nolte, Roeland J. M.; Samorì, Paolo; Huck, Wilhelm T. S.; Rowan, Alan E.; Chemistry of Materials 22 (2010) 2597–; doi:10.1021/cm903664g

data_4000956
_publ_contact_author
;
        Prof.dr. A.E. Rowan
        Molecular Materials
        Institute for Molecules and Materials
        Radboud University Nijmegen
        Toernooiveld 1
        6525 ED Nijmegen
        The Netherlands
;
_publ_section_title
;
 Synthesis, Characterization, and Surface Initiated Polymerization of
 Carbazole Functionalized Isocyanides
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2597
_journal_paper_doi               10.1021/cm903664g
_journal_volume                  22
_journal_year                    2010
_chemical_formula_sum            'C18 H17 N3 O'
_chemical_formula_weight         291.35
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2006-07-27
_audit_creation_method           'SHELXL, adapted and expanded'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0264(8)
_cell_length_b                   9.9060(4)
_cell_length_c                   16.8195(10)
_cell_measurement_reflns_used    116
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.390
_cell_volume                     1503.92(17)
_computing_data_collection
;
Nonius "Collect" program suite (Nonius, 1999)
;
_computing_data_reduction
;
Nonius "EvalCCD" program suite (Duisenberg, 1998)
;
_computing_molecular_graphics
;
PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
CRUNCH (de Gelder et al., 1993),
;
_diffrn_ambient_temperature      208(2)
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_diffrn_measurement_device       'Nonius KappaCCD'
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.082
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_exptl_crystal_colour            'translucent very light yellow-brown'
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin platelet'
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.18
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_refine_ls_abs_structure_Flack   1(2)
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_refine_ls_goodness_of_fit_all   1.165
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0586
_refine_ls_R_factor_obs          0.0586
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_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/[\s^2^(Fo^2^)+(0.0356P)^2^+0.1064P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0885
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_obs         0.0828
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                2065
_reflns_number_observed          2065
_reflns_number_total             2640
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm903664g_si_001.cif
_cod_data_source_block           ERIK14
_cod_depositor_comments
;
The following automatic conversions were performed:
'_publ_contact_autor' tag replaced with '_publ_contact_author'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (24
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (33 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4000956