A Molecular Helix: Self-Assembly of Coordination Polymers from d10Metal Ions and 1,10-Phenanthroline-5,6-dione (pdon) with the Bridges of SCN−and Cl−Anions
Ma, Qi; Zhu, Miaoli; Yuan, Caixia; Feng, Sisi; Lu, Liping; Wang, Qingming; Crystal Growth & Design 10 (2010) 1706–; doi:10.1021/cg901297y

data_4502494
_publ_section_title
;
 A Molecular Helix: Self-Assembly of Coordination Polymers from d10Metal
 Ions and 1,10-Phenanthroline-5,6-dione (pdon) with the Bridges of
 SCN&#x2212;and Cl&#x2212;Anions
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1706
_journal_paper_doi               10.1021/cg901297y
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C13 H8 Cl N3 O3 S Zn'
_chemical_formula_sum            'C13 H8 Cl N3 O3 S Zn'
_chemical_formula_weight         387.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 108.8860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8115(13)
_cell_length_b                   12.2454(18)
_cell_length_c                   7.2356(12)
_cell_measurement_reflns_used    1778
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.052
_cell_measurement_theta_min      2.956
_cell_volume                     738.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3794
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  0.9243
_exptl_absorpt_correction_T_min  0.7404
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 'Flack H D (1983), 761 Friedel pairs'
_refine_ls_abs_structure_Flack   0.16(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1300
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0544
_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^)+(0.1115P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                1179
_reflns_number_total             1300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901297y_si_002.cif
_cod_data_source_block           1-zn
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4502494