#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:34:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179668 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/21/4512188.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_4512188
loop_
_publ_author_name
'Qi, Zhi-Kai'
'Liu, Jun-Liang'
'Hou, Juan-Juan'
'Liu, Min-Min'
'Zhang, Xian-Ming'
_publ_section_title
;
 Planar Cu2(ppz)2Dimers as SBUs for Diverse Polyoxometalate-Based Metal
 Organic Frameworks
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5773
_journal_paper_doi               10.1021/cg5010402
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C28 H20 Br2 Cu5 N16 O4 P'
_chemical_formula_weight         1153.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5883(9)
_cell_length_b                   13.5883(9)
_cell_length_c                   17.9216(14)
_cell_measurement_temperature    293(2)
_cell_volume                     3309.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6744
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    5.692
_exptl_absorpt_correction_T_max  0.5029
_exptl_absorpt_correction_T_min  0.4273
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.984
_refine_diff_density_min         -2.121
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0608
_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)+(0.0880P)²+37.7960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                1318
_reflns_number_total             1698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5010402_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4512188--4512192.cif.
;
_cod_original_sg_symbol_H-M      P4/ncc
_cod_database_code               4512188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x, z'
'x+1/2, -y, -z+1/2'
'-x+1/2, -y+1/2, z'
'-y, -x, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z'
'-x-1/2, y, z-1/2'
'x-1/2, y-1/2, -z'
'y, x, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'-y, x-1/2, -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
Cu1 Cu 0.62430(6) 0.22215(6) 0.34865(4) 0.0166(3) Uani 1 1 d .
Br2 Br 0.2500 0.2500 0.28830(16) 0.0602(7) Uani 1 4 d S
Cu2 Cu 0.2500 0.2500 0.4121(2) 0.0749(10) Uani 1 4 d S
Br1 Br 0.2500 0.2500 0.5363(2) 0.1300(16) Uani 1 4 d S
P1 P 0.7500 0.2500 0.5000 0.0143(7) Uani 1 4 d S
O1 O 0.6594(4) 0.2262(4) 0.4528(3) 0.0213(11) Uani 1 1 d .
N2 N 0.5902(4) 0.2508(4) 0.2428(3) 0.0165(11) Uani 1 1 d .
N3 N 0.5228(5) 0.3327(5) 0.3639(3) 0.0210(13) Uani 1 1 d .
N1 N 0.6130(5) 0.2152(4) 0.1743(3) 0.0209(13) Uani 1 1 d .
C4 C 0.4797(5) 0.3626(5) 0.3003(4) 0.0217(15) Uani 1 1 d .
N4 N 0.3856(5) 0.4847(5) 0.3622(3) 0.0265(14) Uani 1 1 d .
C1 C 0.5510(6) 0.2532(6) 0.1242(4) 0.0278(17) Uani 1 1 d .
H1 H 0.5525 0.2406 0.0732 0.033 Uiso 1 1 calc R
C7 C 0.4944(6) 0.3782(6) 0.4265(4) 0.0310(18) Uani 1 1 d .
H7 H 0.5216 0.3592 0.4718 0.037 Uiso 1 1 calc R
C3 C 0.5132(5) 0.3118(5) 0.2338(3) 0.0181(14) Uani 1 1 d .
C5 C 0.4124(6) 0.4386(6) 0.3006(4) 0.0251(16) Uani 1 1 d .
H5 H 0.3847 0.4582 0.2555 0.030 Uiso 1 1 calc R
C6 C 0.4253(6) 0.4529(6) 0.4250(5) 0.0324(19) Uani 1 1 d .
H6 H 0.4061 0.4817 0.4697 0.039 Uiso 1 1 calc R
C2 C 0.4840(6) 0.3143(6) 0.1597(4) 0.0273(17) Uani 1 1 d .
H2 H 0.4318 0.3489 0.1387 0.033 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'
Br Br -0.2901 2.4595 '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'
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'
P P 0.1023 0.0942 '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 N1 93.9(2) . 6_545
O1 Cu1 N2 167.0(2) . .
N1 Cu1 N2 95.4(2) 6_545 .
O1 Cu1 N3 90.9(2) . .
N1 Cu1 N3 174.8(2) 6_545 .
N2 Cu1 N3 80.1(2) . .
O1 Cu1 N4 96.6(2) . 7
N1 Cu1 N4 93.3(2) 6_545 7
N2 Cu1 N4 91.8(2) . 7
N3 Cu1 N4 84.4(2) . 7
Br2 Cu2 Br1 180.000(1) . .
O1 P1 O1 107.86(18) 10_666 .
O1 P1 O1 112.7(4) 10_666 15_656
O1 P1 O1 107.86(18) . 15_656
O1 P1 O1 107.86(18) 10_666 4_655
O1 P1 O1 112.7(4) . 4_655
O1 P1 O1 107.86(18) 15_656 4_655
P1 O1 Cu1 137.9(3) . .
C3 N2 N1 106.9(5) . .
C3 N2 Cu1 114.6(4) . .
N1 N2 Cu1 137.7(5) . .
C7 N3 C4 116.5(7) . .
C7 N3 Cu1 129.9(5) . .
C4 N3 Cu1 113.6(5) . .
C1 N1 N2 109.0(6) . .
C1 N1 Cu1 125.3(5) . 6_545
N2 N1 Cu1 125.8(5) . 6_545
N3 C4 C5 120.8(7) . .
N3 C4 C3 114.6(6) . .
C5 C4 C3 124.5(7) . .
C6 N4 C5 116.4(7) . .
C6 N4 Cu1 126.3(5) . 2
C5 N4 Cu1 117.2(5) . 2
N1 C1 C2 109.8(6) . .
N3 C7 C6 121.2(7) . .
N2 C3 C2 110.6(6) . .
N2 C3 C4 116.0(6) . .
C2 C3 C4 133.3(7) . .
N4 C5 C4 122.7(7) . .
N4 C6 C7 122.3(7) . .
C3 C2 C1 103.7(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.926(5) .
Cu1 N1 1.973(6) 6_545
Cu1 N2 1.992(5) .
Cu1 N3 2.058(6) .
Cu1 N4 2.408(7) 7
Br2 Cu2 2.220(5) .
Cu2 Br1 2.224(6) .
P1 O1 1.529(5) 10_666
P1 O1 1.529(5) .
P1 O1 1.529(5) 15_656
P1 O1 1.529(5) 4_655
N2 C3 1.345(9) .
N2 N1 1.356(8) .
N3 C7 1.337(9) .
N3 C4 1.344(9) .
N1 C1 1.335(10) .
N1 Cu1 1.973(6) 6_545
C4 C5 1.380(11) .
C4 C3 1.450(10) .
N4 C6 1.320(10) .
N4 C5 1.320(9) .
N4 Cu1 2.408(7) 2
C1 C2 1.386(11) .
C7 C6 1.383(12) .
C3 C2 1.386(9) .
