Cation dependent charge transport in linear dicarboxylate based isotypical 1D coordination polymers
Ahmed, Faruk; Datta, Joydeep; Dutta, Basudeb; Naskar, Kaushik; Sinha, Chittaranjan; Alam, Seikh Mafiz; Kundu, Suman; Ray, Partha Pratim; Mir, Mohammad Hedayetullah; RSC Adv. 7 (2017) 10369–; doi:10.1039/C7RA00165G

data_7227644
_publ_section_title
;
 Cation dependent charge transport in linear dicarboxylate based
 isotypical 1D coordination polymers
;
_journal_issue                   17
_journal_name_full               'RSC Adv.'
_journal_page_first              10369
_journal_paper_doi               10.1039/C7RA00165G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C26 H22 Cd N2 O6'
_chemical_formula_weight         570.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-30 deposited with the CCDC.
2017-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                72.942(3)
_cell_angle_beta                 82.840(3)
_cell_angle_gamma                64.910(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4482(9)
_cell_length_b                   10.0882(9)
_cell_length_c                   14.7102(13)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.79
_cell_volume                     1213.95(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16165
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.474
_diffrn_reflns_theta_min         2.380
_exptl_absorpt_coefficient_mu    0.944
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       rectengular
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.670
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.250
_refine_diff_density_max         3.154
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.037(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5903
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+3.5814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5326
_reflns_number_total             5903
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra00165g2.cif
_cod_data_source_block           230Ext_0m_a
_cod_database_code               7227644
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.571
_shelx_estimated_absorpt_t_max   0.798
_shelx_res_checksum              75007