Novel dienone-based ligands for the synthesis of coordination polymers
Sergey Z. Vatsadze; Marina A. Kovalkina; Natal'ya V. Sviridenkova; Nikolai V. Zyk; Andrei V. Churakov; Lyudmila G. Kuz'mina; Judith A. K. Howard; CrystEngComm 6 (2004) 112–115; doi:10.1039/b402418d

data_7204856
_publ_section_title
;
 Novel dienone-based ligands for the synthesis of coordination polymers
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              112
_journal_page_last               115
_journal_paper_doi               10.1039/b402418d
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C18 H16 N2 O'
_chemical_formula_weight         276.33
_chemical_name_common            2,6-bis(3-pyridilmethylidene)cyclohexan
_chemical_name_systematic
;
2,6-bis(3-pyridilmethylidene)cyclohexan
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.711(1)
_cell_angle_beta                 70.102(1)
_cell_angle_gamma                64.450(1)
_cell_formula_units_Z            2
_cell_length_a                   9.0541(2)
_cell_length_b                   9.3447(3)
_cell_length_c                   9.7248(3)
_cell_measurement_reflns_used    3205
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      2.23
_cell_volume                     698.01(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5087
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_correction_T_min  0.9756
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.005(4)
_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   1.081
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0738P)^2^+0.2361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                2653
_reflns_number_total             3166
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b402418d.txt
_cod_data_source_block           a
_cod_original_cell_volume        698.01(3)
_cod_database_code               7204856