#------------------------------------------------------------------------------
#$Date: 2019-11-08 04:22:58 +0200 (Fri, 08 Nov 2019) $
#$Revision: 225365 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551203.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_1551203
loop_
_publ_author_name
'Nandi, Shyamapada'
'De Luna, Phil'
'Maity, Rahul'
'Chakraborty, Debanjan'
'Daff, Thomas'
'Burns, Thomas'
'Woo, Tom K.'
'Vaidhyanathan, Ramanathan'
_publ_section_title
;
 Imparting gas selective and pressure dependent porosity into a non-porous
 solid via coordination flexibility
;
_journal_issue                   9
_journal_name_full               'Materials Horizons'
_journal_page_first              1883
_journal_paper_doi               10.1039/C9MH00133F
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C12 H8 Cu N2 O4, C4 H8 O'
_chemical_formula_sum            'C16 H16 Cu N2 O5'
_chemical_formula_weight         379.85
_chemical_name_common            'Copper Pyridine carboxylate'
_chemical_name_systematic
; 
 'Copper Pyridine carboxylate' 
;
_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
_audit_update_record
;
2019-01-23 deposited with the CCDC.    2019-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.201(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4487(8)
_cell_length_b                   12.3600(8)
_cell_length_c                   12.3919(8)
_cell_measurement_reflns_used    2868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.66
_cell_measurement_theta_min      4.34
_cell_volume                     1559.60(18)
_computing_cell_refinement       'SHELXTL Suite'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  microfocus
_diffrn_measurement_method       APEXII
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2089
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40201
_diffrn_reflns_theta_full        68.66
_diffrn_reflns_theta_max         68.66
_diffrn_reflns_theta_min         4.34
_exptl_absorpt_coefficient_mu    2.253
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,2008
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0953P)²+7.6510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.2193
_reflns_number_gt                1758
_reflns_number_total             2868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9mh00133f2.cif
_cod_data_source_block           sn_1383_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1551202--1551203.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1551203
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu01 Cu 0.78899(9) 0.46574(8) 0.46642(8) 0.0422(3) Uani 1 1 d .
O4 O 1.0801(5) 0.5459(4) 0.6260(4) 0.0505(12) Uani 1 1 d .
O1 O 0.6679(5) 0.3598(4) 0.3500(4) 0.0466(12) Uani 1 1 d .
O3 O 0.8738(5) 0.5762(4) 0.5931(4) 0.0499(12) Uani 1 1 d .
O2 O 0.5342(5) 0.3887(4) 0.4334(5) 0.0590(14) Uani 1 1 d .
N1 N 0.3178(6) 0.0858(5) 0.1402(5) 0.0438(13) Uani 1 1 d .
N2 N 1.1308(6) 0.8484(5) 0.9101(5) 0.0443(14) Uani 1 1 d .
C8 C 1.0405(7) 0.6853(6) 0.7370(6) 0.0450(17) Uani 1 1 d .
C7 C 0.9961(7) 0.5942(6) 0.6449(6) 0.0442(16) Uani 1 1 d .
C2 C 0.4752(7) 0.2539(6) 0.2811(6) 0.0477(17) Uani 1 1 d .
C1 C 0.5651(7) 0.3420(6) 0.3627(7) 0.0487(18) Uani 1 1 d .
C5 C 0.3998(7) 0.1386(6) 0.1074(6) 0.0476(17) Uani 1 1 d .
H5 H 0.4027 0.1178 0.0348 0.057 Uiso 1 1 calc R
C3 C 0.3903(7) 0.2000(6) 0.3146(7) 0.0515(18) Uani 1 1 d .
H3 H 0.3838 0.2207 0.3855 0.062 Uiso 1 1 calc R
C4 C 0.3151(7) 0.1154(6) 0.2426(6) 0.0495(18) Uani 1 1 d .
H4 H 0.2594 0.0771 0.2672 0.059 Uiso 1 1 calc R
C9 C 0.9662(8) 0.7196(6) 0.7916(7) 0.056(2) Uani 1 1 d .
H9 H 0.8828 0.6881 0.7705 0.067 Uiso 1 1 calc R
C6 C 0.4799(7) 0.2220(6) 0.1758(6) 0.0492(18) Uani 1 1 d .
H6 H 0.5374 0.2572 0.1510 0.059 Uiso 1 1 calc R
C10 C 1.0152(7) 0.8017(6) 0.8787(7) 0.0526(19) Uani 1 1 d .
H10 H 0.9640 0.8248 0.9169 0.063 Uiso 1 1 calc R
C12 C 1.1583(7) 0.7348(6) 0.7675(7) 0.056(2) Uani 1 1 d .
H12 H 1.2117 0.7125 0.7312 0.067 Uiso 1 1 calc R
C11 C 1.1988(8) 0.8175(7) 0.8518(7) 0.060(2) Uani 1 1 d .
H11 H 1.2784 0.8540 0.8692 0.072 Uiso 1 1 calc R
C102 C 0.2631(13) 0.0863(10) 0.4752(10) 0.092(3) Uani 1 1 d .
H10A H 0.3274 0.1463 0.4998 0.111 Uiso 1 1 calc R
H10B H 0.2210 0.0800 0.3857 0.111 Uiso 1 1 calc R
C103 C 0.1704(15) 0.1064(12) 0.5131(15) 0.136(5) Uani 1 1 d .
H10C H 0.0818 0.1038 0.4429 0.163 Uiso 1 1 calc R
H10D H 0.1839 0.1795 0.5493 0.163 Uiso 1 1 calc R
C101 C 0.3252(16) -0.0081(11) 0.5271(15) 0.129(5) Uani 1 1 d .
H10E H 0.4170 0.0064 0.5878 0.154 Uiso 1 1 calc R
H10F H 0.3262 -0.0574 0.4645 0.154 Uiso 1 1 calc R
C100 C 0.2541(17) -0.0561(14) 0.5841(18) 0.156(7) Uani 1 1 d .
H10G H 0.1946 -0.1123 0.5298 0.187 Uiso 1 1 calc R
H10H H 0.3169 -0.0921 0.6599 0.187 Uiso 1 1 calc R
O100 O 0.181(3) 0.0180(14) 0.611(2) 0.343(14) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
_geom_angle_site_symmetry_3
O3 Cu01 O1 165.7(2) . .
O3 Cu01 N1 86.7(2) . 2_655
O1 Cu01 N1 89.8(2) . 2_655
O3 Cu01 N2 90.4(2) . 2_746
O1 Cu01 N2 90.1(2) . 2_746
N1 Cu01 N2 167.3(2) 2_655 2_746
O3 Cu01 O4 104.3(2) . 3_766
O1 Cu01 O4 89.68(19) . 3_766
N1 Cu01 O4 93.4(2) 2_655 3_766
N2 Cu01 O4 99.3(2) 2_746 3_766
C7 O4 Cu01 150.8(5) . 3_766
C1 O1 Cu01 113.8(5) . .
C7 O3 Cu01 123.7(5) . .
C4 N1 C5 118.4(6) . .
C4 N1 Cu01 124.1(5) . 2_645
C5 N1 Cu01 117.5(5) . 2_645
C11 N2 C10 117.7(6) . .
C11 N2 Cu01 116.3(5) . 2_756
C10 N2 Cu01 126.0(5) . 2_756
C12 C8 C9 118.7(7) . .
C12 C8 C7 119.3(7) . .
C9 C8 C7 122.0(6) . .
O4 C7 O3 126.4(7) . .
O4 C7 C8 118.5(6) . .
O3 C7 C8 115.2(6) . .
C3 C2 C6 118.6(7) . .
C3 C2 C1 119.8(7) . .
C6 C2 C1 121.5(7) . .
O2 C1 O1 126.1(7) . .
O2 C1 C2 118.8(7) . .
O1 C1 C2 115.1(7) . .
N1 C5 C6 122.2(7) . .
N1 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C2 C3 C4 118.8(7) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
N1 C4 C3 122.8(7) . .
N1 C4 H4 118.6 . .
C3 C4 H4 118.6 . .
C8 C9 C10 118.9(7) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
C2 C6 C5 119.3(7) . .
C2 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
N2 C10 C9 122.4(7) . .
N2 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
C8 C12 C11 119.1(8) . .
C8 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
N2 C11 C12 122.9(7) . .
N2 C11 H11 118.5 . .
C12 C11 H11 118.5 . .
C103 C102 C101 108.2(12) . .
C103 C102 H10A 110.0 . .
C101 C102 H10A 110.0 . .
C103 C102 H10B 110.0 . .
C101 C102 H10B 110.0 . .
H10A C102 H10B 108.4 . .
C102 C103 O100 109.8(12) . .
C102 C103 H10C 109.7 . .
O100 C103 H10C 109.7 . .
C102 C103 H10D 109.7 . .
O100 C103 H10D 109.7 . .
H10C C103 H10D 108.2 . .
C102 C101 C100 107.2(13) . .
C102 C101 H10E 110.3 . .
C100 C101 H10E 110.3 . .
C102 C101 H10F 110.3 . .
C100 C101 H10F 110.3 . .
H10E C101 H10F 108.5 . .
O100 C100 C101 113.1(16) . .
O100 C100 H10G 109.0 . .
C101 C100 H10G 109.0 . .
O100 C100 H10H 109.0 . .
C101 C100 H10H 109.0 . .
H10G C100 H10H 107.8 . .
C100 O100 C103 96.3(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu01 O3 1.969(5) .
Cu01 O1 1.972(5) .
Cu01 N1 1.991(6) 2_655
Cu01 N2 2.001(6) 2_746
Cu01 O4 2.269(5) 3_766
O4 C7 1.242(8) .
O4 Cu01 2.269(5) 3_766
O1 C1 1.276(9) .
O3 C7 1.265(8) .
O2 C1 1.229(9) .
N1 C4 1.335(9) .
N1 C5 1.350(9) .
N1 Cu01 1.991(6) 2_645
N2 C11 1.337(10) .
N2 C10 1.329(9) .
N2 Cu01 2.001(6) 2_756
C8 C12 1.368(10) .
C8 C9 1.375(10) .
C8 C7 1.516(9) .
C2 C3 1.389(10) .
C2 C6 1.387(10) .
C2 C1 1.522(10) .
C5 C6 1.382(10) .
C5 H5 0.9500 .
C3 C4 1.389(10) .
C3 H3 0.9500 .
C4 H4 0.9500 .
C9 C10 1.398(10) .
C9 H9 0.9500 .
C6 H6 0.9500 .
C10 H10 0.9500 .
C12 C11 1.382(10) .
C12 H12 0.9500 .
C11 H11 0.9500 .
C102 C103 1.366(16) .
C102 C101 1.365(16) .
C102 H10A 0.9900 .
C102 H10B 0.9900 .
C103 O100 1.60(2) .
C103 H10C 0.9900 .
C103 H10D 0.9900 .
C101 C100 1.429(18) .
C101 H10E 0.9900 .
C101 H10F 0.9900 .
C100 O100 1.384(19) .
C100 H10G 0.9900 .
C100 H10H 0.9900 .
