Highly sensitive detection of carbon dioxide by a pyrimido[1,2-a]benzimidazole derivative: combining experimental and theoretical studies.
Xia, Guomin; Ruan, Chengyan; Wang, Hongming; The Analyst 140 (2015) 5099–5104; doi:10.1039/c5an00947b

data_1520492
_publ_section_title
;
 Highly sensitive detection of carbon dioxide by a
 pyrimido[1,2-a]benzimidazole derivative: combining experimental and
 theoretical studies.
;
_journal_issue                   15
_journal_name_full               'The Analyst'
_journal_page_first              5099
_journal_page_last               5104
_journal_paper_doi               10.1039/c5an00947b
_journal_volume                  140
_journal_year                    2015
_chemical_formula_sum            'C13 H10 Cl N3 O2'
_chemical_formula_weight         275.69
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.240(6)
_cell_length_b                   11.439(10)
_cell_length_c                   29.79(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2467(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6405
_diffrn_reflns_theta_full        17.19
_diffrn_reflns_theta_max         17.19
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.963
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.118
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0577P)^2^+0.2292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                591
_reflns_number_total             735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5an00947b2.cif
_cod_data_source_block           t
_cod_depositor_comments
;
       Adding full bibliography for 1520492.cif.

2019-03-14
Introducing Z value and formula (those in original file are absurd)
                 miguel
;
_cod_original_formula_sum        'C H Cl N O'
_cod_original_formula_units_Z    32
_cod_original_formula_weight     78.48
_cod_database_code               1520492