Seven Coordination Polymers Derived from Semirigid Tetracarboxylic Acids and N-Donor Ligands: Topological Structures, Unusual Magnetic Properties, and Photoluminescences
Si, Chang-Dai; Hu, Dong-Cheng; Fan, Yan; Wu, Yu; Yao, Xiao-Qiang; Yang, Yun-Xia; Liu, Jia-Cheng; Crystal Growth & Design 15 (2015) 2419–; doi:10.1021/acs.cgd.5b00205

data_4512882
_publ_section_title
;
 Seven Coordination Polymers Derived from Semirigid Tetracarboxylic Acids
 and N-Donor Ligands: Topological Structures, Unusual Magnetic Properties,
 and Photoluminescences
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2419
_journal_paper_doi               10.1021/acs.cgd.5b00205
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C36 H32 Cd2 N4 O14'
_chemical_formula_weight         969.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.237(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.1595(6)
_cell_length_b                   10.0443(2)
_cell_length_c                   16.9449(4)
_cell_measurement_reflns_used    6661
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1520
_cell_measurement_theta_min      3.9070
_cell_volume                     3544.01(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14740
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68414
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.2400
_exptl_crystal_size_mid          0.2100
_exptl_crystal_size_min          0.1700
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         6975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+1.8313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                5758
_reflns_number_total             6975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00205_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4512880--4512886.cif.'
_cod_original_cell_volume        3544.02(16)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4512882