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_4305349
_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_formula_sum            'C30 H19 B Cu N9'
_chemical_formula_weight         579.89
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.564(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5640(6)
_cell_length_b                   24.3600(14)
_cell_length_c                   11.4620(7)
_cell_measurement_temperature    150(2)
_cell_volume                     2667.7(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            68988
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.8404
_exptl_absorpt_correction_T_min  0.6498
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+1.9983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                4551
_reflns_number_total             5221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003307-file001_3.cif
_cod_data_source_block           pz0037_1_0m
_cod_database_code               4305349