Syntheses, Structures, and Photoluminescences of Four Cd(II) Coordination Architectures Based on 1-(4-Pyridylmethyl)-2-methylimidazole and Aromatic Carboxylates: From One-Dimensional Chain to Three-Dimensional Coordination Architecture
Liu, Fu-Jing; Hao, Hong-Jun; Sun, Cheng-Jie; Lin, Xiao-Hang; Chen, Hao-Peng; Huang, Rong-Bin; Zheng, Lan-Sun; Crystal Growth & Design 12 (2012) 2004–; doi:10.1021/cg201708x

data_4505953
_publ_section_title
;
 Syntheses, Structures, and Photoluminescences of Four Cd(II) Coordination
 Architectures Based on 1-(4-Pyridylmethyl)-2-methylimidazole and Aromatic
 Carboxylates: From One-Dimensional Chain to Three-Dimensional
 Coordination Architecture
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2004
_journal_paper_doi               10.1021/cg201708x
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C86 H100 Cd3 N6 O12'
_chemical_formula_sum            'C86 H100 Cd3 N6 O12'
_chemical_formula_weight         1746.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 115.071(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.301(3)
_cell_length_b                   12.677(2)
_cell_length_c                   19.591(3)
_cell_measurement_reflns_used    6595
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.026
_cell_measurement_theta_min      4.662
_cell_volume                     4341.9(12)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19642
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.9254
_exptl_absorpt_correction_T_min  0.8584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.294
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7594
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+3.0863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                6590
_reflns_number_total             7594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201708x_si_002.cif
_cod_data_source_block           p3
_cod_original_cell_volume        4342.1(12)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4505953