#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:40:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179802 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/98/7009858.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_7009858
loop_
_publ_author_name
'Biradha, Kumar'
'Fujita, Makoto'
_publ_section_title
;
 Co-ordination polymers containing square grids of dimension
 15 ×  15 Å †
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3805
_journal_paper_doi               10.1039/b004054l
_journal_year                    2000
_chemical_formula_sum            'C24 H16 Cu N4 O6'
_chemical_formula_weight         519.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.488(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.142(3)
_cell_length_b                   7.3605(10)
_cell_length_c                   11.8715(15)
_cell_measurement_temperature    193(2)
_cell_volume                     2071.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6582
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.8972
_exptl_absorpt_correction_T_min  0.8514
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0495P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                1834
_reflns_number_total             2462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004054l.txt
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7009858
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.59243(6) 0.2500 0.01681(14) Uani 1 2 d S . .
N1 N -0.00584(9) 0.3327(3) 0.09409(19) 0.0235(5) Uani 1 1 d . . .
O1 O -0.01631(9) 0.1932(3) 0.03481(18) 0.0387(5) Uani 1 1 d . . .
O2 O 0.03875(8) 0.4199(3) 0.11435(17) 0.0338(5) Uani 1 1 d . . .
O3 O -0.04196(7) 0.3940(2) 0.14046(15) 0.0219(4) Uani 1 1 d . . .
N11 N -0.06138(8) 0.7728(3) 0.18181(17) 0.0158(4) Uani 1 1 d . . .
C11 C -0.10124(11) 0.7451(3) 0.0755(2) 0.0226(6) Uani 1 1 d . . .
H11 H -0.0977 0.6441 0.0288 0.027 Uiso 1 1 calc R . .
C12 C -0.14756(11) 0.8587(3) 0.0314(2) 0.0237(6) Uani 1 1 d . . .
H12 H -0.1751 0.8339 -0.0440 0.028 Uiso 1 1 calc R . .
C13 C -0.15386(10) 1.0089(3) 0.0971(2) 0.0172(5) Uani 1 1 d . . .
C14 C -0.11178(10) 1.0373(3) 0.2072(2) 0.0189(5) Uani 1 1 d . . .
H14 H -0.1140 1.1382 0.2554 0.023 Uiso 1 1 calc R . .
C15 C -0.06705(10) 0.9184(3) 0.2459(2) 0.0175(5) Uani 1 1 d . . .
H15 H -0.0389 0.9400 0.3211 0.021 Uiso 1 1 calc R . .
C21 C -0.20312(10) 1.1332(3) 0.0486(2) 0.0172(5) Uani 1 1 d . . .
C22 C -0.20245(10) 1.2623(3) -0.0387(2) 0.0169(5) Uani 1 1 d . . .
C23 C -0.25011(10) 1.3806(3) -0.0886(2) 0.0173(5) Uani 1 1 d . . .
C24 C -0.24879(11) 1.5048(3) -0.1796(2) 0.0229(6) Uani 1 1 d . . .
H24 H -0.2796 1.5852 -0.2128 0.028 Uiso 1 1 calc R . .
C25 C -0.20424(11) 1.5101(3) -0.2195(2) 0.0255(6) Uani 1 1 d . . .
H25 H -0.2048 1.5910 -0.2823 0.031 Uiso 1 1 calc R . .
C26 C -0.15710(10) 1.3971(4) -0.1691(2) 0.0240(5) Uani 1 1 d . . .
H26 H -0.1259 1.4044 -0.1971 0.029 Uiso 1 1 calc R . .
C27 C -0.15572(10) 1.2782(3) -0.0811(2) 0.0201(5) Uani 1 1 d . . .
H27 H -0.1233 1.2046 -0.0471 0.024 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
N11 Cu1 N11 96.38(11) 2 . ?
N11 Cu1 O3 93.06(7) 2 2 ?
N11 Cu1 O3 156.59(8) . 2 ?
N11 Cu1 O3 156.60(8) 2 . ?
N11 Cu1 O3 93.05(7) . . ?
O3 Cu1 O3 86.52(10) 2 . ?
O1 N1 O2 123.5(2) . . ?
O1 N1 O3 119.5(2) . . ?
O2 N1 O3 117.0(2) . . ?
N1 O3 Cu1 103.81(13) . . ?
C11 N11 C15 117.7(2) . . ?
C11 N11 Cu1 121.08(16) . . ?
C15 N11 Cu1 120.92(15) . . ?
N11 C11 C12 122.3(2) . . ?
C11 C12 C13 120.4(2) . . ?
C12 C13 C14 116.8(2) . . ?
C12 C13 C21 120.4(2) . . ?
C14 C13 C21 122.8(2) . . ?
C15 C14 C13 119.8(2) . . ?
N11 C15 C14 123.0(2) . . ?
C22 C21 C23 120.8(2) . 7_475 ?
C22 C21 C13 119.0(2) . . ?
C23 C21 C13 120.2(2) 7_475 . ?
C21 C22 C27 121.8(2) . . ?
C21 C22 C23 119.9(2) . . ?
C27 C22 C23 118.3(2) . . ?
C21 C23 C24 122.3(2) 7_475 . ?
C21 C23 C22 119.4(2) 7_475 . ?
C24 C23 C22 118.3(2) . . ?
C25 C24 C23 121.0(2) . . ?
C24 C25 C26 120.7(2) . . ?
C27 C26 C25 120.8(2) . . ?
C26 C27 C22 120.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N11 1.9914(19) 2 ?
Cu1 N11 1.9914(19) . ?
Cu1 O3 2.0053(16) 2 ?
Cu1 O3 2.0053(16) . ?
N1 O1 1.222(3) . ?
N1 O2 1.244(3) . ?
N1 O3 1.290(3) . ?
N11 C11 1.339(3) . ?
N11 C15 1.349(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.392(3) . ?
C13 C14 1.396(3) . ?
C13 C21 1.492(3) . ?
C14 C15 1.377(3) . ?
C21 C22 1.411(3) . ?
C21 C23 1.412(3) 7_475 ?
C22 C27 1.429(3) . ?
C22 C23 1.440(3) . ?
C23 C21 1.412(3) 7_475 ?
C23 C24 1.423(3) . ?
C24 C25 1.355(4) . ?
C25 C26 1.408(4) . ?
C26 C27 1.354(4) . ?
