Synthesis of a Cd(ii) based 1D coordination polymer by in situ ligand generation and fabrication of a photosensitive electronic device
Dutta, Basudeb; Jana, Rajkumar; Sinha, Chittaranjan; Ray, Partha Pratim; Mir, Mohammad Hedayetullah; Inorganic Chemistry Frontiers 5 (2018) 1998–; doi:10.1039/C8QI00530C

data_4349871
_publ_section_title
;
 Synthesis of a Cd(ii) based 1D coordination polymer by in situ ligand
 generation and fabrication of a photosensitive electronic device
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1998
_journal_paper_doi               10.1039/C8QI00530C
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C34 H30 Cd N2 O6 S2'
_chemical_formula_weight         739.13
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-06-05 deposited with the CCDC.
2018-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.182(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7317(3)
_cell_length_b                   17.7115(8)
_cell_length_c                   23.3846(10)
_cell_measurement_reflns_used    9666
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.46
_cell_volume                     3161.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0335
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47174
_diffrn_reflns_point_group_measured_fraction_full 1.000
_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         2.106
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   0.842
_exptl_transmission_factor_min   0.742
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0258P)^2^+2.2339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5517
_reflns_number_total             6201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi00530c2.cif
_cod_data_source_block           BD6CDTSA_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4349871
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              2054
_shelx_hkl_checksum              77934