#------------------------------------------------------------------------------
#$Date: 2019-11-23 21:22:52 +0100 (Sat 23 de Nov de 2019) $
#$Revision: 235351 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/62/7236283.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_7236283
loop_
_publ_author_name
'Song, Jiang-Feng'
'Jia, Ying-Ying'
'Zhou, Rui-Sha'
'Li, Si-Zhe'
'Qiu, Xiao-Min'
'Liu, Jie'
_publ_section_title
;
 Six new coordination compounds based on rigid
 5-(3-carboxy-phenyl)-pyridine-2-carboxylic acid: synthesis, structural
 variations and properties
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              7217
_journal_paper_doi               10.1039/C6RA26966D
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C26 H16 Cu N2 O8'
_chemical_formula_weight         547.95
_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
_audit_update_record
;
2016-10-11 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.168(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3091(6)
_cell_length_b                   7.1846(6)
_cell_length_c                   19.0036(14)
_cell_measurement_reflns_used    1995
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      3.04
_cell_volume                     1122.96(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3876
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.8607
_exptl_absorpt_correction_T_min  0.7142
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         1995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0370
_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)+(0.0337P)²+0.4195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                1614
_reflns_number_total             1995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra26966d2.cif
_cod_data_source_block           s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' 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      P2(1)/n
_cod_database_code               7236283
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
H8 H 1.171(7) 0.982(7) 0.123(3) 0.14(2) Uiso 1 1 d .
H1 H 1.042(3) 0.434(4) 0.1907(15) 0.045(8) Uiso 1 1 d .
H2 H 0.922(4) 0.338(5) 0.2828(16) 0.058(10) Uiso 1 1 d .
H3 H 0.850(3) 0.541(4) 0.3694(16) 0.049(8) Uiso 1 1 d .
H4 H 1.022(3) 0.963(4) 0.2626(14) 0.029(7) Uiso 1 1 d .
H7 H 0.682(3) 0.779(4) 0.4004(13) 0.032(7) Uiso 1 1 d .
H5 H 0.985(3) 1.293(4) 0.4580(12) 0.025(7) Uiso 1 1 d .
H6 H 1.073(3) 1.085(4) 0.3792(13) 0.037(7) Uiso 1 1 d .
O3 O 0.7873(2) 1.4316(3) 0.54341(11) 0.0541(6) Uani 1 1 d .
O4 O 0.5824(2) 1.2322(3) 0.54164(10) 0.0489(5) Uani 1 1 d .
C13 C 0.7153(3) 1.2879(4) 0.52297(13) 0.0389(7) Uani 1 1 d .
C8 C 0.7461(3) 0.8816(4) 0.40970(14) 0.0373(7) Uani 1 1 d .
C11 C 0.9288(3) 1.1930(4) 0.44445(14) 0.0373(7) Uani 1 1 d .
C12 C 0.7861(3) 1.1603(4) 0.47172(12) 0.0337(6) Uani 1 1 d .
Cu1 Cu 0.5000 1.0000 0.5000 0.0432(2) Uani 1 2 d S
N1 N 0.6987(3) 1.0059(3) 0.45495(11) 0.0341(5) Uani 1 1 d .
O1 O 1.1520(2) 0.6688(3) 0.10851(10) 0.0559(6) Uani 1 1 d .
C9 C 0.8862(3) 0.9082(4) 0.37776(13) 0.0348(6) Uani 1 1 d .
C7 C 1.0022(3) 0.8346(4) 0.26684(15) 0.0388(7) Uani 1 1 d .
C6 C 0.9304(3) 0.7730(4) 0.32464(13) 0.0373(7) Uani 1 1 d .
C2 C 1.0436(3) 0.7097(4) 0.21651(13) 0.0380(7) Uani 1 1 d .
C1 C 1.1158(3) 0.7745(5) 0.15315(14) 0.0423(7) Uani 1 1 d .
O2 O 1.1385(4) 0.9541(4) 0.15115(15) 0.0724(9) Uani 1 1 d .
C10 C 0.9775(3) 1.0656(4) 0.39734(14) 0.0377(7) Uani 1 1 d .
C3 C 1.0136(4) 0.5217(5) 0.22364(16) 0.0461(8) Uani 1 1 d .
C5 C 0.8968(4) 0.5845(5) 0.32938(16) 0.0466(8) Uani 1 1 d .
C4 C 0.9389(4) 0.4607(5) 0.27965(18) 0.0539(8) 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'
Cu Cu 0.3201 1.2651 '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
C13 O4 Cu1 115.42(17) . .
O3 C13 O4 125.4(3) . .
O3 C13 C12 119.7(2) . .
O4 C13 C12 114.9(2) . .
N1 C8 C9 121.8(3) . .
C10 C11 C12 118.5(3) . .
N1 C12 C11 121.2(2) . .
N1 C12 C13 114.0(2) . .
C11 C12 C13 124.8(3) . .
O4 Cu1 O4 180.000(1) . 3_676
O4 Cu1 N1 96.38(8) . 3_676
O4 Cu1 N1 83.62(8) 3_676 3_676
O4 Cu1 N1 83.62(8) . .
O4 Cu1 N1 96.38(8) 3_676 .
N1 Cu1 N1 180.000(1) 3_676 .
C8 N1 C12 120.4(2) . .
C8 N1 Cu1 127.46(18) . .
C12 N1 Cu1 112.03(16) . .
C10 C9 C8 116.9(3) . .
C10 C9 C6 122.6(2) . .
C8 C9 C6 120.5(3) . .
C2 C7 C6 120.8(3) . .
C5 C6 C7 118.3(3) . .
C5 C6 C9 121.5(2) . .
C7 C6 C9 120.2(3) . .
C3 C2 C7 119.8(3) . .
C3 C2 C1 118.8(3) . .
C7 C2 C1 121.3(3) . .
O1 C1 O2 123.3(3) . .
O1 C1 C2 122.6(3) . .
O2 C1 C2 114.1(3) . .
C11 C10 C9 121.1(2) . .
C4 C3 C2 119.6(3) . .
C4 C5 C6 120.8(3) . .
C3 C4 C5 120.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C13 1.228(3) .
O4 C13 1.272(3) .
O4 Cu1 1.930(2) .
C13 C12 1.516(4) .
C8 N1 1.337(3) .
C8 C9 1.400(3) .
C11 C10 1.380(4) .
C11 C12 1.380(3) .
C12 N1 1.340(3) .
Cu1 O4 1.930(2) 3_676
Cu1 N1 1.965(2) 3_676
Cu1 N1 1.965(2) .
O1 C1 1.208(3) .
C9 C10 1.383(4) .
C9 C6 1.484(4) .
C7 C2 1.390(4) .
C7 C6 1.395(4) .
C6 C5 1.388(4) .
C2 C3 1.384(4) .
C2 C1 1.494(4) .
C1 O2 1.305(4) .
C3 C4 1.378(4) .
C5 C4 1.379(5) .
