#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:52:11 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180521 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/90/7219091.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_7219091
loop_
_publ_author_name
'Yang, Jian'
'Xie, Gui-Dan'
'Chen, Xue-Fei'
'Wu, Duo'
'Lin, Xiao-Ming'
'Zhang, Gang'
'Cai, Yue-Peng'
_publ_section_title
;
 A series of variable coordination polymers based on flexible aromatic
 carboxylates
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1326
_journal_paper_doi               10.1039/C4CE01994F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C30 H22 Cu N4 O4'
_chemical_formula_weight         566.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
;
2014-09-28 deposited with the CCDC.
2014-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.230(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.578(3)
_cell_length_b                   5.8741(14)
_cell_length_c                   15.358(4)
_cell_measurement_reflns_used    2734
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.67
_cell_volume                     1307.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6308
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.9172
_exptl_absorpt_correction_T_min  0.8438
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0299
_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)+(0.0394P)²+0.6573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                2004
_reflns_number_total             2341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01994f2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7219087--7219092.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7219091
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
Cu1 Cu 0.0000 1.0000 1.0000 0.03317(13) Uani 1 2 d S
C15 C 0.43508(15) 0.5940(4) 0.64867(13) 0.0396(5) Uani 1 1 d .
C12 C 0.40196(13) 0.5688(4) 0.73774(13) 0.0343(5) Uani 1 1 d .
C13 C 0.42009(14) 0.3705(4) 0.78572(13) 0.0418(5) Uani 1 1 d .
H13A H 0.4542 0.2546 0.7634 0.050 Uiso 1 1 calc R
C14 C 0.38791(15) 0.3448(4) 0.86616(14) 0.0430(5) Uani 1 1 d .
H14A H 0.4009 0.2115 0.8978 0.052 Uiso 1 1 calc R
C9 C 0.33642(14) 0.5141(3) 0.90081(13) 0.0349(5) Uani 1 1 d .
C10 C 0.31748(16) 0.7104(4) 0.85273(14) 0.0444(5) Uani 1 1 d .
H10A H 0.2827 0.8253 0.8748 0.053 Uiso 1 1 calc R
C11 C 0.35008(16) 0.7371(4) 0.77164(14) 0.0452(5) Uani 1 1 d .
H11A H 0.3368 0.8700 0.7398 0.054 Uiso 1 1 calc R
C1 C 0.19859(14) 0.9584(4) 1.08659(12) 0.0341(5) Uani 1 1 d .
C6 C 0.27597(14) 0.8239(4) 1.07732(13) 0.0389(5) Uani 1 1 d .
C5 C 0.36161(16) 0.8700(5) 1.12151(16) 0.0570(7) Uani 1 1 d .
H5A H 0.4128 0.7793 1.1152 0.068 Uiso 1 1 calc R
C4 C 0.36690(18) 1.0584(6) 1.17545(18) 0.0658(8) Uani 1 1 d .
H4A H 0.4234 1.0963 1.2060 0.079 Uiso 1 1 calc R
C3 C 0.29024(18) 1.1938(5) 1.18563(15) 0.0564(7) Uani 1 1 d .
H3A H 0.2969 1.3184 1.2232 0.068 Uiso 1 1 calc R
C2 C 0.20512(16) 1.1481(4) 1.14171(13) 0.0420(5) Uani 1 1 d .
H2A H 0.1542 1.2392 1.1484 0.050 Uiso 1 1 calc R
C7 C 0.15509(14) 0.6873(4) 0.99614(13) 0.0395(5) Uani 1 1 d .
H7A H 0.1187 0.5944 0.9574 0.047 Uiso 1 1 calc R
C8 C 0.29904(18) 0.4655(4) 0.98710(15) 0.0471(6) Uani 1 1 d .
H8A H 0.2605 0.3307 0.9803 0.057 Uiso 1 1 calc R
H8B H 0.3504 0.4314 1.0307 0.057 Uiso 1 1 calc R
N1 N 0.12361(11) 0.8686(3) 1.03364(10) 0.0365(4) Uani 1 1 d .
N2 N 0.24539(12) 0.6505(3) 1.01979(11) 0.0389(4) Uani 1 1 d .
O1 O 0.48411(10) 0.4336(3) 0.62326(9) 0.0402(4) Uani 1 1 d .
O2 O 0.41172(14) 0.7628(3) 0.60343(11) 0.0649(5) 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
O1 Cu1 O1 180.0 4_576 2_556
O1 Cu1 N1 91.44(6) 4_576 .
O1 Cu1 N1 88.56(6) 2_556 .
O1 Cu1 N1 88.56(6) 4_576 3_577
O1 Cu1 N1 91.44(6) 2_556 3_577
N1 Cu1 N1 180.00(11) . 3_577
O2 C15 O1 123.5(2) . .
O2 C15 C12 119.6(2) . .
O1 C15 C12 116.90(19) . .
C13 C12 C11 118.77(19) . .
C13 C12 C15 120.22(19) . .
C11 C12 C15 120.96(19) . .
C14 C13 C12 120.3(2) . .
C14 C13 H13A 119.8 . .
C12 C13 H13A 119.8 . .
C13 C14 C9 121.1(2) . .
C13 C14 H14A 119.4 . .
C9 C14 H14A 119.4 . .
C10 C9 C14 118.61(19) . .
C10 C9 C8 123.75(18) . .
C14 C9 C8 117.52(18) . .
C9 C10 C11 120.4(2) . .
C9 C10 H10A 119.8 . .
C11 C10 H10A 119.8 . .
C12 C11 C10 120.8(2) . .
C12 C11 H11A 119.6 . .
C10 C11 H11A 119.6 . .
N1 C1 C6 108.52(18) . .
N1 C1 C2 130.80(19) . .
C6 C1 C2 120.7(2) . .
C5 C6 N2 131.8(2) . .
C5 C6 C1 122.4(2) . .
N2 C6 C1 105.80(18) . .
C6 C5 C4 116.2(2) . .
C6 C5 H5A 121.9 . .
C4 C5 H5A 121.9 . .
C5 C4 C3 122.1(2) . .
C5 C4 H4A 118.9 . .
C3 C4 H4A 118.9 . .
C2 C3 C4 121.7(2) . .
C2 C3 H3A 119.1 . .
C4 C3 H3A 119.1 . .
C3 C2 C1 116.9(2) . .
C3 C2 H2A 121.5 . .
C1 C2 H2A 121.5 . .
N1 C7 N2 112.90(19) . .
N1 C7 H7A 123.5 . .
N2 C7 H7A 123.5 . .
N2 C8 C9 114.71(18) . .
N2 C8 H8A 108.6 . .
C9 C8 H8A 108.6 . .
N2 C8 H8B 108.6 . .
C9 C8 H8B 108.6 . .
H8A C8 H8B 107.6 . .
C7 N1 C1 105.83(17) . .
C7 N1 Cu1 123.54(14) . .
C1 N1 Cu1 129.79(14) . .
C7 N2 C6 106.93(17) . .
C7 N2 C8 124.90(19) . .
C6 N2 C8 128.13(19) . .
C15 O1 Cu1 106.08(13) . 2_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9710(14) 4_576
Cu1 O1 1.9710(14) 2_556
Cu1 N1 1.9769(17) .
Cu1 N1 1.9770(17) 3_577
C15 O2 1.237(3) .
C15 O1 1.270(3) .
C15 C12 1.507(3) .
C12 C13 1.388(3) .
C12 C11 1.381(3) .
C13 C14 1.377(3) .
C13 H13A 0.9300 .
C14 C9 1.387(3) .
C14 H14A 0.9300 .
C9 C10 1.381(3) .
C9 C8 1.514(3) .
C10 C11 1.389(3) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C1 N1 1.393(3) .
C1 C6 1.397(3) .
C1 C2 1.396(3) .
C6 C5 1.382(3) .
C6 N2 1.390(3) .
C5 C4 1.380(4) .
C5 H5A 0.9300 .
C4 C3 1.394(4) .
C4 H4A 0.9300 .
C3 C2 1.373(3) .
C3 H3A 0.9300 .
C2 H2A 0.9300 .
C7 N1 1.317(3) .
C7 N2 1.345(3) .
C7 H7A 0.9300 .
C8 N2 1.460(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
O1 Cu1 1.9710(14) 2_546
