#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:27:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180080 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052616.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_7052616
loop_
_publ_author_name
'Gong, Yunnan'
'Liu, Chongbo'
'Wen, Huiliang'
'Yan, Liushui'
'Xiong, Zhiqiang'
'Ding, Liang'
_publ_section_title
;
 Structural diversity and properties of M(ii) phenyl substituted
 pyrazole carboxylate complexes with 0D-, 1D-, 2D- and 3D frameworks
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              865
_journal_paper_doi               10.1039/c0nj00904k
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C20 H18 Cu N4 O6'
_chemical_formula_weight         473.92
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.2930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.0443(6)
_cell_length_b                   32.161(4)
_cell_length_c                   6.3234(8)
_cell_measurement_reflns_used    2772
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.53
_cell_volume                     984.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      292(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8611
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.8285
_exptl_absorpt_correction_T_min  0.6897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2254
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0367
_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)+(0.0302P)²+0.7200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                1907
_reflns_number_total             2254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00904k.txt
_cod_data_source_block           2
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7052616
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.0000 0.0000 0.03166(13) Uani 1 2 d S . .
O1 O 0.3462(3) 0.01796(5) 0.2440(2) 0.0325(3) Uani 1 1 d . . .
O2 O 0.3301(4) 0.07235(5) 0.4604(3) 0.0404(4) Uani 1 1 d . . .
O3 O 0.0850(4) 0.03336(6) -0.2706(3) 0.0380(4) Uani 1 1 d D . .
N1 N 0.6670(4) 0.05536(5) 0.0513(3) 0.0294(4) Uani 1 1 d . . .
N2 N 0.8212(4) 0.08034(5) -0.0348(3) 0.0301(4) Uani 1 1 d . . .
H2 H 0.8956 0.0730 -0.1359 0.036 Uiso 1 1 calc R . .
C1 C 0.4084(4) 0.05525(7) 0.3144(3) 0.0288(5) Uani 1 1 d . . .
C2 C 0.5895(4) 0.07783(7) 0.2015(3) 0.0277(4) Uani 1 1 d . . .
C3 C 0.6964(4) 0.11779(7) 0.2111(4) 0.0302(5) Uani 1 1 d . . .
H3 H 0.6732 0.1395 0.3017 0.036 Uiso 1 1 calc R . .
C4 C 0.8454(4) 0.11852(6) 0.0569(4) 0.0282(4) Uani 1 1 d . . .
C5 C 1.0091(5) 0.15138(7) -0.0085(4) 0.0328(5) Uani 1 1 d . . .
C6 C 1.0740(6) 0.18727(8) 0.1155(5) 0.0473(6) Uani 1 1 d . . .
H6 H 1.0067 0.1911 0.2368 0.057 Uiso 1 1 calc R . .
C7 C 1.2389(7) 0.21770(9) 0.0605(6) 0.0641(9) Uani 1 1 d . . .
H7 H 1.2821 0.2417 0.1454 0.077 Uiso 1 1 calc R . .
C8 C 1.3376(6) 0.21240(9) -0.1183(6) 0.0642(9) Uani 1 1 d . . .
H8 H 1.4482 0.2328 -0.1543 0.077 Uiso 1 1 calc R . .
C9 C 1.2744(6) 0.17720(10) -0.2448(5) 0.0565(8) Uani 1 1 d . . .
H9 H 1.3419 0.1738 -0.3663 0.068 Uiso 1 1 calc R . .
C10 C 1.1097(5) 0.14664(8) -0.1918(4) 0.0438(6) Uani 1 1 d . . .
H10 H 1.0662 0.1229 -0.2786 0.053 Uiso 1 1 calc R . .
H1W H 0.138(6) 0.0417(9) -0.376(4) 0.069(10) Uiso 1 1 d D . .
H2W H -0.041(5) 0.0163(8) -0.312(5) 0.075(11) Uiso 1 1 d 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
_geom_angle_publ_flag
N1 Cu1 N1 180.0 . 3_655 ?
N1 Cu1 O1 98.56(6) . 3_655 ?
N1 Cu1 O1 81.44(6) 3_655 3_655 ?
N1 Cu1 O1 81.44(6) . . ?
N1 Cu1 O1 98.56(6) 3_655 . ?
O1 Cu1 O1 180.0 3_655 . ?
N1 Cu1 O3 87.85(7) . . ?
N1 Cu1 O3 92.15(7) 3_655 . ?
O1 Cu1 O3 91.56(6) 3_655 . ?
O1 Cu1 O3 88.44(6) . . ?
C1 O1 Cu1 115.29(13) . . ?
Cu1 O3 H1W 107(2) . . ?
Cu1 O3 H2W 110(2) . . ?
H1W O3 H2W 111(2) . . ?
C2 N1 N2 106.51(17) . . ?
C2 N1 Cu1 114.33(14) . . ?
N2 N1 Cu1 138.77(14) . . ?
N1 N2 C4 111.41(17) . . ?
N1 N2 H2 124.3 . . ?
C4 N2 H2 124.3 . . ?
O2 C1 O1 125.27(19) . . ?
O2 C1 C2 120.58(19) . . ?
O1 C1 C2 114.14(18) . . ?
N1 C2 C3 110.16(18) . . ?
N1 C2 C1 114.60(18) . . ?
C3 C2 C1 135.23(19) . . ?
C4 C3 C2 105.36(19) . . ?
C4 C3 H3 127.3 . . ?
C2 C3 H3 127.3 . . ?
N2 C4 C3 106.56(18) . . ?
N2 C4 C5 121.60(19) . . ?
C3 C4 C5 131.8(2) . . ?
C6 C5 C10 118.6(2) . . ?
C6 C5 C4 120.2(2) . . ?
C10 C5 C4 121.2(2) . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C5 120.3(3) . . ?
C9 C10 H10 119.9 . . ?
C5 C10 H10 119.9 . . ?
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 N1 1.9572(17) . ?
Cu1 N1 1.9573(17) 3_655 ?
Cu1 O1 1.9968(14) 3_655 ?
Cu1 O1 1.9968(14) . ?
Cu1 O3 2.5400(19) . ?
O1 C1 1.287(3) . ?
O2 C1 1.231(3) . ?
O3 H1W 0.827(10) . ?
O3 H2W 0.825(10) . ?
N1 C2 1.336(3) . ?
N1 N2 1.336(2) . ?
N2 C4 1.349(3) . ?
N2 H2 0.8600 . ?
C1 C2 1.496(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.470(3) . ?
C5 C6 1.382(3) . ?
C5 C10 1.398(3) . ?
C6 C7 1.390(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.368(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.371(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O3 0.86 1.93 2.719(2) 152.0 1_655
O3 H1W O2 0.827(10) 1.884(13) 2.678(2) 161(3) 1_554
O3 H2W O1 0.825(10) 2.033(17) 2.773(2) 149(3) 3
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 O1 C1 2.75(15) . . . . ?
N1 Cu1 O1 C1 -177.25(15) 3_655 . . . ?
O1 Cu1 O1 C1 -14(3) 3_655 . . . ?
O3 Cu1 O1 C1 -85.31(15) . . . . ?
N1 Cu1 N1 C2 -81(3) 3_655 . . . ?
O1 Cu1 N1 C2 175.94(15) 3_655 . . . ?
O1 Cu1 N1 C2 -4.06(15) . . . . ?
O3 Cu1 N1 C2 84.69(16) . . . . ?
N1 Cu1 N1 N2 108(3) 3_655 . . . ?
O1 Cu1 N1 N2 4.4(2) 3_655 . . . ?
O1 Cu1 N1 N2 -175.6(2) . . . . ?
O3 Cu1 N1 N2 -86.8(2) . . . . ?
C2 N1 N2 C4 0.1(2) . . . . ?
Cu1 N1 N2 C4 172.02(17) . . . . ?
Cu1 O1 C1 O2 178.61(18) . . . . ?
Cu1 O1 C1 C2 -1.0(2) . . . . ?
N2 N1 C2 C3 0.0(2) . . . . ?
Cu1 N1 C2 C3 -174.22(15) . . . . ?
N2 N1 C2 C1 178.84(17) . . . . ?
Cu1 N1 C2 C1 4.7(2) . . . . ?
O2 C1 C2 N1 178.0(2) . . . . ?
O1 C1 C2 N1 -2.4(3) . . . . ?
O2 C1 C2 C3 -3.5(4) . . . . ?
O1 C1 C2 C3 176.1(2) . . . . ?
N1 C2 C3 C4 0.0(2) . . . . ?
C1 C2 C3 C4 -178.6(2) . . . . ?
N1 N2 C4 C3 -0.1(2) . . . . ?
N1 N2 C4 C5 179.06(19) . . . . ?
C2 C3 C4 N2 0.1(2) . . . . ?
C2 C3 C4 C5 -179.0(2) . . . . ?
N2 C4 C5 C6 -167.6(2) . . . . ?
C3 C4 C5 C6 11.3(4) . . . . ?
N2 C4 C5 C10 10.3(3) . . . . ?
C3 C4 C5 C10 -170.8(2) . . . . ?
C10 C5 C6 C7 -0.8(4) . . . . ?
C4 C5 C6 C7 177.2(3) . . . . ?
C5 C6 C7 C8 0.3(5) . . . . ?
C6 C7 C8 C9 0.2(5) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
C8 C9 C10 C5 -0.5(4) . . . . ?
C6 C5 C10 C9 0.9(4) . . . . ?
C4 C5 C10 C9 -177.1(2) . . . . ?
