A chirally helical coordination polymer self-assembled with the ligand 2-(2-carboxyphenyl)imidazo(4,5-f)(1,10)phenanthroline: crystal structure, SHG response and tunable photoluminescence
Wei, Yongqin; Wu, Kechen; He, Jiangang; Zheng, Wengxu; Xiao, Xueying; CrystEngComm 13 (2011) 52–; doi:10.1039/c0ce00547a

data_7205451
_publ_section_title
;
 A chirally helical coordination polymer self-assembled with the ligand
 2-(2-carboxyphenyl)imidazo(4,5-f)(1,10)phenanthroline: crystal
 structure, SHG response and tunable photoluminescence
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              52
_journal_paper_doi               10.1039/c0ce00547a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C20 H13 Cl N4 O3 Zn'
_chemical_formula_weight         458.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.941(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.287(3)
_cell_length_b                   7.0017(19)
_cell_length_c                   13.168(4)
_cell_measurement_reflns_used    2565
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4565
_cell_measurement_theta_min      3.0956
_cell_volume                     855.8(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6538
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.065(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3566
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0626P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                3215
_reflns_number_total             3566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00547A.TXT
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        855.7(4)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7205451