Synthesis, structural characterization, solvatochromism, and ion-binding studies of a ditopic receptor based on 2-(4-[2,2′: 6′,2′′]terpyridin-4′-yl-phenyl)-1H-phenanthro[9,10-d] imidazole (tpy-HImzphen) unit
Bhaumik, Chanchal; Maity, Dinesh; Das, Shyamal; Baitalik, Sujoy; RSC Advances 2 (2012) 2581–; doi:10.1039/c2ra00023g

data_7238554
_publ_section_title
;
 Synthesis, structural characterization, solvatochromism, and ion-binding
 studies of a ditopic receptor based on 2-(4-[2,2&#x2032;:
 6&#x2032;,2&#x2032;&#x2032;]terpyridin-4&#x2032;-yl-phenyl)-1H-phenanthro[9,10-d]
 imidazole (tpy-HImzphen) unit
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              2581
_journal_paper_doi               10.1039/c2ra00023g
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C39 H29 N5 O'
_chemical_formula_weight         583.67
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 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                 92.879(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7301(9)
_cell_length_b                   54.938(5)
_cell_length_c                   5.4824(5)
_cell_measurement_reflns_used    2915
_cell_measurement_temperature    104(2)
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      2.37
_cell_volume                     2926.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      104(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            17542
_diffrn_reflns_theta_full        24.31
_diffrn_reflns_theta_max         24.31
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9139
_exptl_absorpt_correction_T_min  0.8721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.120
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2.4(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.897
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         4600
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0687P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                3425
_reflns_number_total             4600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra00023g.txt
_cod_data_source_block           Receptor
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2927.0(5)
_cod_original_sg_symbol_H-M      'Cc '
_cod_database_code               7238554