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_7227645
_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 N2 O6 Zn'
_chemical_formula_weight         523.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 114.8410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8479(4)
_cell_length_b                   27.7163(13)
_cell_length_c                   9.3837(4)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      3.17
_cell_volume                     2324.28(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17514
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         3.171
_exptl_absorpt_coefficient_mu    1.103
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       rectengular
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.047
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.023(3)
_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   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0412P)^2^+7.7437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2611
_reflns_number_total             2833
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra00165g2.cif
_cod_data_source_block           232Zn_a
_cod_database_code               7227645
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              94800