Two isostructural linear coordination polymers: the size of the metal ion impacts the electrical conductivity
Dutta, Basudeb; Dey, Arka; Naskar, Kaushik; Maity, Suvendu; Ahmed, Faruk; Islam, Sakhiul; Sinha, Chittaranjan; Ghosh, Prasanta; Ray, Partha Pratim; Mir, Mohammad Hedayetullah; New Journal of Chemistry 42 (2018) 10309–; doi:10.1039/C8NJ01109E

data_7057445
_publ_section_title
;
 Two isostructural linear coordination polymers: the size of the metal ion
 impacts the electrical conductivity
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10309
_journal_paper_doi               10.1039/C8NJ01109E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C30 H26 Cd N2 O6'
_chemical_formula_sum            'C30 H26 Cd N2 O6'
_chemical_formula_weight         622.93
_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_block_doi                 10.5517/ccdc.csd.cc1yx2yw
_audit_creation_date             2018-04-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-04-20 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.5290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0651(3)
_cell_length_b                   33.3266(12)
_cell_length_c                   9.1584(3)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.59
_cell_volume                     2772.12(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21249
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.195
_diffrn_reflns_theta_min         2.751
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.156
_exptl_transmission_factor_max   0.862
_exptl_transmission_factor_min   0.762
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+3.5615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2754
_reflns_number_total             3083
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01109e2.cif
_cod_data_source_block           779ext_0m_a
_cod_depositor_comments
'Adding full bibliography for 7057445--7057446.cif.'
_cod_database_code               7057445
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: N1(0.5) C5(0.5) H5(0.5) C4(0.5) H4(0.5) C3(0.5) C2(0.5) H2(0.5)
 C1(0.5) H1(0.5) N2(0.5) C18(0.5) H18(0.5) C17(0.5) H17(0.5) C16(0.5) C15(0.5)
 H15(0.5) C14(0.5) H14(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5) C8(0.5) C13(0.5)
 H13(0.5) C12(0.5) H12(0.5) C11(0.5) H11(0.5) C10(0.5) H10(0.5) C9(0.5) H9(0.5)
 C19(0.5) H19(0.5) C20(0.5) H20(0.5) C21(0.5) C26(0.5) H26(0.5) C25(0.5)
 H25(0.5) C24(0.5) H24(0.5) C23(0.5) H23(0.5) C22(0.5) H22(0.5)
3.a Rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C2(H2), C1(H1), C18(H18), C17(H17), C15(H15), C14(H14),
 C6(H6), C7(H7), C13(H13), C12(H12), C11(H11), C10(H10), C9(H9), C19(H19),
 C20(H20), C26(H26), C25(H25), C24(H24), C23(H23), C22(H22)
3.c Fitted hexagon refined as free rotating group:
 N1(C5,C4,C3,C2,C1), N2(C18,C17,C16,C15,C14), C8(C13,C12,C11,C10,C9), C21(C26,
 C25,C24,C23,C22)
;
_olex2_submission_special_instructions 'No special instructions were received'