Novel Bis(4,4′-dipyridylamine) Ligand with a Flexible Butadiyne Linker: Syntheses, Structures, and Photoluminescence of d10Metal Coordination Polymers
Ding, Caixia; Li, Xing; Ding, Yubin; Li, Xin; Ng, Seik Weng; Xie, Yongshu; Crystal Growth & Design 12 (2012) 3465–; doi:10.1021/cg201655n

data_4506160
_publ_section_title
;
 Novel Bis(4,4&#x2032;-dipyridylamine) Ligand with a Flexible Butadiyne
 Linker: Syntheses, Structures, and Photoluminescence of d10Metal
 Coordination Polymers
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3465
_journal_paper_doi               10.1021/cg201655n
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C19.5 H16 Br2 Cl3 Hg N3 O0.5'
_chemical_formula_weight         767.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.453(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.6356(9)
_cell_length_b                   16.0764(8)
_cell_length_c                   30.783(3)
_cell_measurement_temperature    100(2)
_cell_volume                     9523.8(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            22320
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    10.171
_exptl_absorpt_correction_T_max  0.6303
_exptl_absorpt_correction_T_min  0.1853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5744
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.964
_refine_diff_density_min         -1.789
_refine_diff_density_rms         0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1417P)^2^+267.6852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2539
_refine_ls_wR_factor_ref         0.2762
_reflns_number_gt                7564
_reflns_number_total             10529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201655n_si_005.cif
_cod_data_source_block           hg
_cod_original_sg_symbol_H-M      c2/c
_cod_original_formula_sum        'C19.50 H16 Br2 Cl3 Hg N3 O0.50'
_cod_database_code               4506160