#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:39:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180048 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/42/7034293.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7034293
loop_
_publ_author_name
'Mukhopadhyay, Sujay'
'Gupta, Rakesh Kumar'
'Biswas, Arnab'
'Kumar, Amit'
'Dubey, Mrigendra'
'Hundal, Maninder Singh'
'Pandey, Daya Shankar'
_publ_section_title
;
 A dual-responsive "turn-on" bifunctional receptor: a
 chemosensor for Fe(3+) and chemodosimeter for Hg(2.).
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7118
_journal_page_last               7122
_journal_paper_doi               10.1039/c4dt03778b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C11 H8 Cl N O2'
_chemical_formula_sum            'C11 H8 Cl N O2'
_chemical_formula_weight         221.63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-17 deposited with the CCDC.
2015-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.352(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.8274(6)
_cell_length_b                   29.579(4)
_cell_length_c                   8.6242(12)
_cell_measurement_temperature    296(2)
_cell_volume                     972.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            16786
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.38
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1146P)²+0.6337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                1583
_reflns_number_total             2296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03778b2.cif
_cod_data_source_block           CMQC
_cod_depositor_comments
'Adding full bibliography for 7034292--7034295.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7034293
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.5195(10) 0.77626(12) -0.5855(5) 0.0567(9) Uani 1 1 d .
H1A H 0.2771 0.7727 -0.5678 0.085 Uiso 1 1 calc R
H1B H 0.5496 0.8041 -0.6397 0.085 Uiso 1 1 calc R
H1C H 0.6604 0.7767 -0.4874 0.085 Uiso 1 1 calc R
C2 C 0.6333(8) 0.69767(10) -0.6111(4) 0.0410(7) Uani 1 1 d .
C3 C 0.5347(8) 0.68845(10) -0.4660(3) 0.0400(7) Uani 1 1 d .
H3 H 0.4516 0.7113 -0.4053 0.048 Uiso 1 1 calc R
C4 C 0.5611(8) 0.64394(10) -0.4105(3) 0.0364(7) Uani 1 1 d .
C5 C 0.6918(8) 0.60904(10) -0.5023(3) 0.0370(7) Uani 1 1 d .
C6 C 0.7846(9) 0.62002(11) -0.6527(3) 0.0429(7) Uani 1 1 d .
H6 H 0.8673 0.5976 -0.7154 0.051 Uiso 1 1 calc R
C7 C 0.7535(9) 0.66312(11) -0.7060(4) 0.0455(8) Uani 1 1 d .
H7 H 0.8118 0.6700 -0.8057 0.055 Uiso 1 1 calc R
C8 C 0.4980(8) 0.59462(10) -0.2120(3) 0.0377(7) Uani 1 1 d .
C9 C 0.6319(8) 0.55762(10) -0.2908(3) 0.0396(7) Uani 1 1 d .
C10 C 0.7259(8) 0.56597(10) -0.4384(3) 0.0386(7) Uani 1 1 d .
H10 H 0.8129 0.5426 -0.4958 0.046 Uiso 1 1 calc R
C11 C 0.6901(10) 0.51230(11) -0.2206(4) 0.0532(9) Uani 1 1 d .
H11 H 0.6361 0.5056 -0.1182 0.064 Uiso 1 1 calc R
N1 N 0.4629(7) 0.63550(8) -0.2638(3) 0.0390(6) Uani 1 1 d .
O2 O 0.8413(9) 0.48256(9) -0.2792(3) 0.0580(9) Uani 1 1 d .
O1 O 0.6255(7) 0.73940(8) -0.6772(3) 0.0538(6) Uani 1 1 d .
Cl1 Cl 0.3642(2) 0.58610(3) -0.02577(9) 0.0517(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 C1 H1A 109.5
O1 C1 H1B 109.5
H1A C1 H1B 109.5
O1 C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
O1 C2 C3 124.6(3)
O1 C2 C7 114.2(3)
C3 C2 C7 121.2(3)
C2 C3 C4 118.9(3)
C2 C3 H3 120.6
C4 C3 H3 120.6
N1 C4 C3 117.9(3)
N1 C4 C5 121.4(3)
C3 C4 C5 120.7(3)
C10 C5 C6 123.5(3)
C10 C5 C4 118.0(3)
C6 C5 C4 118.4(3)
C7 C6 C5 120.4(3)
C7 C6 H6 119.8
C5 C6 H6 119.8
C6 C7 C2 120.4(3)
C6 C7 H7 119.8
C2 C7 H7 119.8
N1 C8 C9 126.3(3)
N1 C8 Cl1 115.0(2)
C9 C8 Cl1 118.8(2)
C10 C9 C8 116.4(3)
C10 C9 C11 119.9(3)
C8 C9 C11 123.6(3)
C9 C10 C5 120.5(3)
C9 C10 H10 119.7
C5 C10 H10 119.7
O2 C11 C9 123.8(3)
O2 C11 H11 106.4
C9 C11 H11 106.4
C8 N1 C4 117.3(3)
C2 O1 C1 117.2(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 O1 1.428(4)
C1 H1A 0.9600
C1 H1B 0.9600
C1 H1C 0.9600
C2 O1 1.359(4)
C2 C3 1.368(4)
C2 C7 1.413(5)
C3 C4 1.401(4)
C3 H3 0.9300
C4 N1 1.376(4)
C4 C5 1.420(4)
C5 C10 1.389(4)
C5 C6 1.414(4)
C6 C7 1.357(5)
C6 H6 0.9300
C7 H7 0.9300
C8 N1 1.292(4)
C8 C9 1.409(4)
C8 Cl1 1.749(3)
C9 C10 1.378(4)
C9 C11 1.479(4)
C10 H10 0.9300
C11 O2 1.192(4)
C11 H11 0.9700
