Cyanoscorpionates: Synthesis and Crystallographic Characterization of One-Dimensional Cu(I) Coordination Polymers
Ningfeng Zhao; John C. Bullinger; Michael J. Van Stipdonk; Charlotte L. Stern; David M. Eichhorn; Inorganic Chemistry 47 (2008) 5945–5950; doi:10.1021/ic8003307

data_4305348
_publ_contact_author_address
;
Department of Chemistry
Wichita State University
1845 Fairmount
Wichita, KS 67260-0051
;
_publ_contact_author_email       david.eichhorn@wichita.edu
_publ_contact_author_fax         316-978-3431
_publ_contact_author_name        'Eichhorn, David M.'
_publ_contact_author_phone       316-978-7367
_publ_section_title
;
Cyanoscorpionates: Synthesis and Crystallographic Characterization of
One-Dimensional Cu(I) Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5945
_journal_page_last               5950
_journal_paper_doi               10.1021/ic8003307
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H31 B1 N9 Tl1'
_chemical_formula_sum            'C24 H31 B N9 Tl'
_chemical_formula_weight         660.76
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_audit_creation_date             2005-10-14T17:04:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   16.8644(10)
_cell_length_b                   16.8644(10)
_cell_length_c                   8.1583(10)
_cell_measurement_reflns_used    6330
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.42
_cell_volume                     2009.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7073
_diffrn_reflns_theta_full        28.89
_diffrn_reflns_theta_max         28.89
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    6.057
_exptl_absorpt_correction_T_max  0.4225
_exptl_absorpt_correction_T_min  0.1525
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             945
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.844
_refine_diff_density_min         -2.335
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.025(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1215
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0116P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                1197
_reflns_number_total             1215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003307-file001_2.cif
_cod_data_source_block           s95q1m
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'C24 H31 B1 N9 Tl1'
_cod_database_code               4305348