Three unique coordination geometries involving 1,2-dimethoxy-4,5-bis(2-pyridylethynyl)benzene
Fiscus, Jeffrey E.; Shotwell, Sandra; Layland, Ralph C.; Smith, Mark D.; zur Loye, Hans-Conrad; Bunz, Uwe H. F.; Chemical Communications  (2001) 2674–; doi:10.1039/b109849g

data_7125546
_publ_section_title
;
 Three unique coordination geometries involving
 1,2-dimethoxy-4,5-bis(2-pyridylethynyl)benzene
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2674
_journal_paper_doi               10.1039/b109849g
_journal_year                    2001
_chemical_formula_sum            'C27 H26 Cu N2 O7'
_chemical_formula_weight         554.04
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.3000(10)
_cell_angle_beta                 72.1170(10)
_cell_angle_gamma                76.6810(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2357(4)
_cell_length_b                   12.5088(6)
_cell_length_c                   13.3128(6)
_cell_measurement_reflns_used    9384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.351
_cell_measurement_theta_min      2.506
_cell_volume                     1257.12(10)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.624 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_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 SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11656
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.8310
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0112(12)
_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   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0575P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                4398
_reflns_number_total             5144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109849g.txt
_cod_data_source_block           cuoaczs
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7125546