#------------------------------------------------------------------------------
#$Date: 2019-11-28 17:27:04 +0100 (jue 28 de nov de 2019) $
#$Revision: 244277 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/86/7238664.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_7238664
loop_
_publ_author_name
'Kumar Bisht, Kamal'
'Cherian Kathalikkattil, Amal'
'Suresh, Eringathodi'
_publ_section_title
;
 Structure modulation, argentophilic interactions and photoluminescence
 properties of silver(i) coordination polymers with isomeric N-donor
 ligands
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              8421
_journal_paper_doi               10.1039/c2ra20642k
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C20 H16 N2 O4'
_chemical_formula_weight         348.35
_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_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                 93.886(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.831(3)
_cell_length_b                   8.838(3)
_cell_length_c                   12.436(4)
_cell_measurement_reflns_used    628
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      2.45
_cell_volume                     858.7(5)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5928
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9953
_exptl_absorpt_correction_T_min  0.9692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0739
_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)+(0.0691P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                926
_reflns_number_total             1508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra20642k.txt
_cod_data_source_block           3letmL2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' 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.

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_sg_symbol_H-M      P21/c
_cod_database_code               7238664
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
O1 O 0.6665(3) 0.1209(3) -0.01834(15) 0.0695(7) Uani 1 d
O2 O 0.6393(3) 0.2097(3) -0.18671(16) 0.0827(9) Uani 1 d
N1 N 0.8849(4) -0.2339(4) 0.0123(2) 0.0824(9) Uani 1 d
C1 C 0.9447(6) -0.3207(6) 0.0941(4) 0.0944(13) Uani 1 d
C2 C 0.9237(5) -0.2908(6) 0.2006(4) 0.0884(12) Uani 1 d
C3 C 0.8354(5) -0.1662(5) 0.2254(3) 0.0790(11) Uani 1 d
C4 C 0.7727(5) -0.0718(4) 0.1437(3) 0.0691(10) Uani 1 d
C5 C 0.8003(4) -0.1099(4) 0.0390(3) 0.0628(9) Uani 1 d
C6 C 0.7377(6) -0.0167(4) -0.0563(3) 0.0708(10) Uani 1 d
C7 C 0.6254(4) 0.2277(4) -0.0926(2) 0.0615(9) Uani 1 d
C8 C 0.5613(4) 0.3665(4) -0.0428(2) 0.0576(8) Uani 1 d
C9 C 0.5735(5) 0.3913(5) 0.0676(2) 0.0694(10) Uani 1 d
C10 C 0.4865(4) 0.4775(4) -0.1099(2) 0.0687(10) Uani 1 d
H1 H 0.995(4) -0.414(4) 0.075(3) 0.092(12) Uiso 1 d
H2 H 0.974(4) -0.363(4) 0.253(3) 0.103(13) Uiso 1 d
H3 H 0.826(4) -0.140(3) 0.298(3) 0.080(11) Uiso 1 d
H4 H 0.721(4) 0.024(4) 0.156(2) 0.076(10) Uiso 1 d
H6A H 0.837(4) 0.014(3) -0.096(3) 0.084(11) Uiso 1 d
H6B H 0.646(4) -0.071(3) -0.095(2) 0.074(10) Uiso 1 d
H9 H 0.630(4) 0.317(4) 0.108(2) 0.081(11) Uiso 1 d
H10 H 0.476(4) 0.460(3) -0.187(3) 0.073(9) Uiso 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0899(17) 0.0715(15) 0.0476(12) -0.0011(12) 0.0077(11) 0.0025(13)
O2 0.113(2) 0.0991(19) 0.0359(12) -0.0056(12) 0.0062(11) -0.0043(15)
N1 0.087(2) 0.081(2) 0.080(2) -0.0084(19) 0.0071(17) 0.0070(18)
C1 0.089(3) 0.079(3) 0.116(4) -0.003(3) 0.010(3) 0.015(3)
C2 0.084(3) 0.090(3) 0.090(3) 0.015(3) 0.001(2) 0.000(2)
C3 0.085(3) 0.086(3) 0.065(3) 0.003(2) 0.003(2) -0.001(2)
C4 0.073(2) 0.074(3) 0.059(2) 0.000(2) 0.0033(17) -0.003(2)
C5 0.055(2) 0.073(2) 0.061(2) -0.0060(18) 0.0055(15) -0.0111(18)
C6 0.076(3) 0.082(3) 0.055(2) -0.0090(19) 0.008(2) -0.007(2)
C7 0.061(2) 0.080(2) 0.0433(17) 0.0032(18) 0.0020(14) -0.0155(18)
C8 0.064(2) 0.070(2) 0.0385(15) -0.0007(16) 0.0038(14) -0.0145(17)
C9 0.091(3) 0.077(3) 0.0385(18) 0.0023(19) -0.0015(16) -0.004(2)
C10 0.089(3) 0.085(3) 0.0310(17) 0.0004(18) 0.0001(17) -0.014(2)
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
_geom_angle_site_symmetry_1
C7 O1 C6 116.8(2) .
C1 N1 C5 115.9(4) .
N1 C1 C2 124.5(5) .
N1 C1 H1 116(2) .
C2 C1 H1 119(2) .
C3 C2 C1 118.4(4) .
C3 C2 H2 125(2) .
C1 C2 H2 117(2) .
C2 C3 C4 119.3(4) .
C2 C3 H3 119.6(19) .
C4 C3 H3 120.8(19) .
C5 C4 C3 118.5(4) .
C5 C4 H4 117.4(19) .
C3 C4 H4 123.7(19) .
N1 C5 C4 123.3(3) .
N1 C5 C6 113.3(3) .
C4 C5 C6 123.4(3) .
O1 C6 C5 108.6(3) .
O1 C6 H6A 105.7(18) .
C5 C6 H6A 108.4(18) .
O1 C6 H6B 107.1(17) .
C5 C6 H6B 108.4(18) .
H6A C6 H6B 118(3) .
O2 C7 O1 123.1(3) .
O2 C7 C8 125.3(3) .
O1 C7 C8 111.6(2) .
C9 C8 C10 118.7(3) .
C9 C8 C7 122.9(3) .
C10 C8 C7 118.4(3) .
C10 C9 C8 120.8(3) 3_665
C10 C9 H9 123.8(19) 3_665
C8 C9 H9 115.2(19) .
C9 C10 C8 120.5(3) 3_665
C9 C10 H10 120.3(17) 3_665
C8 C10 H10 119.1(17) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C7 1.344(3) .
O1 C6 1.432(4) .
O2 C7 1.193(3) .
N1 C1 1.333(5) .
N1 C5 1.334(4) .
C1 C2 1.371(6) .
C1 H1 0.95(4) .
C2 C3 1.347(5) .
C2 H2 0.98(4) .
C3 C4 1.379(5) .
C3 H3 0.94(3) .
C4 C5 1.376(4) .
C4 H4 0.95(3) .
C5 C6 1.499(5) .
C6 H6A 0.99(3) .
C6 H6B 0.97(3) .
C7 C8 1.477(4) .
C8 C9 1.387(4) .
C8 C10 1.391(4) .
C9 C10 1.369(5) 3_665
C9 H9 0.92(3) .
C10 C9 1.369(5) 3_665
C10 H10 0.97(3) .
