#------------------------------------------------------------------------------
#$Date: 2019-11-28 18:32:19 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244293 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/86/7238688.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_7238688
loop_
_publ_author_name
'Saikia, Jiban'
'Saha, Bedabrata'
'Das, Gopal'
_publ_section_title
;
 Morphosynthesis of framboidal stable vaterite using a salicylic
 acid-aniline dye as an additive
;
_journal_issue                   26
_journal_name_full               'RSC Advances'
_journal_page_first              10015
_journal_paper_doi               10.1039/c2ra20975f
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C13 H10 N2 O3'
_chemical_formula_sum            'C13 H10 N2 O3'
_chemical_formula_weight         242.23
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.640(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1104(8)
_cell_length_b                   4.8957(2)
_cell_length_c                   16.7631(8)
_cell_measurement_reflns_used    1281
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.46
_cell_measurement_theta_min      4.34
_cell_volume                     1154.20(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14306
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         4.34
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504.0
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.122
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       0.022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0525
_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/[σ²(Fo²)+(0.0579P)²+0.0697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                2462
_reflns_number_total             2839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra20975f.txt
_cod_data_source_block           Dye
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7238688
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
C5 C 0.70275(16) 0.6495(4) 0.52387(14) 0.0598(6) Uani 1 1 d
C6 C 0.66213(14) 0.4834(4) 0.46189(12) 0.0547(5) Uani 1 1 d
C3 C 0.79941(19) 0.8702(5) 0.43364(15) 0.0723(7) Uani 1 1 d
C4 C 0.77070(16) 0.8397(4) 0.51040(13) 0.0622(6) Uani 1 1 d
C1 C 0.69203(16) 0.5177(4) 0.38486(12) 0.0616(6) Uani 1 1 d
C2 C 0.76110(19) 0.7143(5) 0.37160(16) 0.0747(7) Uani 1 1 d
C7 C 0.90437(17) 1.3216(5) 0.63330(13) 0.0662(6) Uani 1 1 d
C14C C 0.9840(2) 1.4785(6) 0.62504(18) 0.0823(8) Uani 1 1 d
C9 C 1.0176(2) 1.6483(6) 0.68552(17) 0.0893(8) Uani 1 1 d
C12 C 0.8585(2) 1.3381(6) 0.70358(15) 0.0786(7) Uani 1 1 d
C11 C 0.8938(2) 1.5143(6) 0.76291(16) 0.0836(8) Uani 1 1 d
C10 C 0.9729(2) 1.6683(6) 0.75375(17) 0.0807(8) Uani 1 1 d
C13 C 0.59100(15) 0.2796(4) 0.47751(12) 0.0570(5) Uani 1 1 d
O2 O 0.55440(11) 0.1263(3) 0.42478(8) 0.0656(4) Uani 1 1 d
O1 O 0.65674(13) 0.3688(4) 0.32121(9) 0.0756(5) Uani 1 1 d
O3 O 0.56761(12) 0.2679(3) 0.55168(8) 0.0671(5) Uani 1 1 d
N1 N 0.87289(14) 1.1540(4) 0.56639(12) 0.0746(6) Uani 1 1 d
N2 N 0.80492(13) 1.0022(4) 0.57921(10) 0.0657(5) Uani 1 1 d
H1 H 0.7771(15) 0.723(4) 0.3177(14) 0.064(6) Uiso 1 1 d
H2 H 0.8499(16) 1.000(5) 0.4270(12) 0.072(7) Uiso 1 1 d
H4C H 1.0134(17) 1.447(5) 0.5780(16) 0.092(8) Uiso 1 1 d
H6C H 0.9977(19) 1.805(6) 0.7963(17) 0.107(9) Uiso 1 1 d
H7C H 0.8581(19) 1.534(5) 0.8140(16) 0.105(8) Uiso 1 1 d
H5C H 1.075(2) 1.750(7) 0.6800(18) 0.131(11) Uiso 1 1 d
H8C H 0.8043(18) 1.234(5) 0.7124(15) 0.089(8) Uiso 1 1 d
H10C H 0.6799(13) 0.624(4) 0.5772(12) 0.060(6) Uiso 1 1 d
H11H H 0.610(2) 0.248(6) 0.3390(18) 0.113(11) Uiso 1 1 d
H12O H 0.523(2) 0.128(6) 0.5559(17) 0.112(10) Uiso 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C4 C5 C6 121.4(2)
C1 C6 C5 118.5(2)
C1 C6 C13 120.80(19)
C5 C6 C13 120.69(19)
C2 C3 C4 121.3(3)
C5 C4 C3 119.1(2)
C5 C4 N2 115.7(2)
C3 C4 N2 125.1(2)
O1 C1 C2 117.5(2)
O1 C1 C6 122.9(2)
C2 C1 C6 119.6(2)
C3 C2 C1 120.0(2)
C14C C7 C12 119.5(2)
C14C C7 N1 116.4(2)
C12 C7 N1 124.1(2)
C9 C14C C7 120.1(3)
C10 C9 C14C 121.0(3)
C11 C12 C7 118.8(3)
C10 C11 C12 121.0(3)
C9 C10 C11 119.7(3)
O2 C13 O3 121.8(2)
O2 C13 C6 122.73(18)
O3 C13 C6 115.49(19)
N2 N1 C7 113.66(19)
N1 N2 C4 113.64(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C5 C4 1.368(3)
C5 C6 1.405(3)
C6 C1 1.401(3)
C6 C13 1.454(3)
C3 C2 1.366(4)
C3 C4 1.388(3)
C4 N2 1.451(3)
C1 O1 1.353(2)
C1 C2 1.400(3)
C7 C14C 1.378(3)
C7 C12 1.392(3)
C7 N1 1.431(3)
C14C C9 1.366(4)
C9 C10 1.353(4)
C12 C11 1.379(3)
C11 C10 1.365(3)
C13 O2 1.240(2)
C13 O3 1.313(2)
N1 N2 1.246(2)
