Structural Diversity and Luminescence Properties of Coordination Polymers Built With a Rigid Linear Dicarboxylate and Zn(II)/Pb(II) Ion
Sahu, Jhasaketan; Ahmad, Musheer; Bharadwaj, Parimal K.; Crystal Growth & Design 13 (2013) 2618–; doi:10.1021/cg400376g

data_4507856
_publ_section_title
;
 Structural Diversity and Luminescence Properties of Coordination Polymers
 Built With a Rigid Linear Dicarboxylate and Zn(II)/Pb(II) Ion
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2618
_journal_paper_doi               10.1021/cg400376g
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C44 H32 O10 Zn3'
_chemical_formula_sum            'C44 H32 O10 Zn3'
_chemical_formula_weight         916.81
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 100.043(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   29.411(4)
_cell_length_b                   24.104(7)
_cell_length_c                   5.966(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.2
_cell_volume                     4165(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11264
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.9012
_exptl_absorpt_correction_T_min  0.8569
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.678
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3968
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1406P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2147
_reflns_number_gt                2398
_reflns_number_total             3968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400376g_si_002.cif
_cod_data_source_block           Complex1
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4507856