Structural, mesomorphic, photoluminescence and thermoelectric studies of mononuclear and polymeric complexes of copper(ii) with 2-hexyldecanoato and 4,4'-bipyridine ligands
Norbani Abdullah; Rauzah Hashim; Lailatun Nazirah Ozair; Yasameen Al-Hakem; Habibah Samsudin; Anita Marlina; Malinda Salim; Suhana Mohd. Said; Balamurugan Subramanian; Abdul Rahman Nordin; Journal of Materials Chemistry C 3 (2015) 11036–11045; doi:10.1039/C5TC02273H

data_7234490
_publ_section_title
;
 Structural, mesomorphic, photoluminescence and thermoelectric studies of
 mononuclear and polymeric complexes of copper(ii) with 2-hexyldecanoato
 and 4,4'-bipyridine ligands
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11036
_journal_page_last               11045
_journal_paper_doi               10.1039/C5TC02273H
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C41 H69 Cu0.5 N2 O4'
_chemical_formula_weight         685.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 93.892(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8993(8)
_cell_length_b                   8.4256(3)
_cell_length_c                   42.389(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4240.1(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            26693
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.890
_exptl_absorpt_coefficient_mu    0.309
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_description       prism
_exptl_crystal_F_000             1502
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0008(5)
_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   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8325
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1905
_refine_ls_R_factor_gt           0.1580
_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^)+(0.1018P)^2^+27.4719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3499
_refine_ls_wR_factor_ref         0.3717
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6099
_reflns_number_total             8325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-11036.cif
_cod_data_source_block           5512
_cod_original_cell_volume        4240.0(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C41 H69 Cu0.50 N2 O4'
_cod_database_code               7234490
_shelxl_version_number           2013-4
_shelx_res_checksum              73228
_shelx_hkl_checksum              82551