Functional Molecular System of Bis(pyrazolyl)pyridine Derivatives: Photophysics, Spectroscopy, Computation, and Ion Sensing.
Naik, Indravath K.; Bodapati, Ramakrishna; Sarkar, Rudraditya; Mondal, Navendu; Das, Samar K.; ACS omega 3 (2018) 3022–3035; doi:10.1021/acsomega.7b02006

data_4516179
_publ_section_title
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 Functional Molecular System of Bis(pyrazolyl)pyridine Derivatives:
 Photophysics, Spectroscopy, Computation, and Ion Sensing.
;
_journal_issue                   3
_journal_name_full               'ACS omega'
_journal_page_first              3022
_journal_page_last               3035
_journal_paper_doi               10.1021/acsomega.7b02006
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C23 H22 N6'
_chemical_formula_sum            'C23 H22 N6'
_chemical_formula_weight         382.47
_chemical_name_common            pyrodpp
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 113.73
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.483(2)
_cell_length_b                   4.4738(4)
_cell_length_c                   19.705(2)
_cell_measurement_reflns_used    2250
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      3.42
_cell_volume                     1975.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full ACTA50
_diffrn_measured_fraction_theta_max 0.792
_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  0.1081
_diffrn_reflns_av_sigmaI/netI    0.1622
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9935
_diffrn_reflns_theta_full        ACTA50
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.415
_exptl_absorpt_correction_T_min  0.398
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.2181
_refine_ls_R_factor_gt           0.0852
_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^)+(0.1846P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2269
_refine_ls_wR_factor_ref         0.3066
_reflns_number_gt                1289
_reflns_number_total             3218
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ao7b02006_si_002.cif
_cod_data_source_block           skd10vr_a
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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        1975.9(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4516179