#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:34:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179668 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/21/4512190.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_4512190
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            'C7 H6 Cu Mo2 N4 O7'
_chemical_formula_weight         513.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.797(8)
_cell_angle_beta                 93.722(6)
_cell_angle_gamma                90.436(6)
_cell_formula_units_Z            2
_cell_length_a                   5.1290(3)
_cell_length_b                   9.7697(8)
_cell_length_c                   12.5421(11)
_cell_measurement_temperature    293(2)
_cell_volume                     585.97(8)
_computing_cell_refinement       'CrysAlis PRO'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3862
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    3.949
_exptl_absorpt_correction_T_max  0.6486
_exptl_absorpt_correction_T_min  0.5056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.434
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0363
_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)+(0.0308P)²+1.7835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                2022
_reflns_number_total             2396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5010402_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4512188--4512192.cif.'
_cod_original_cell_volume        585.96(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512190
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Mo2 Mo 0.86424(9) 0.10738(6) 0.44004(4) 0.01247(14) Uani 1 1 d .
Mo1 Mo 0.31164(9) -0.05874(6) 0.27678(4) 0.01239(14) Uani 1 1 d .
Cu1 Cu 0.75011(14) 0.07121(8) 0.11925(6) 0.01623(19) Uani 1 1 d .
O4 O 0.1677(7) -0.0417(5) 0.4324(3) 0.0170(9) Uani 1 1 d .
O1 O 0.4530(8) -0.0007(4) 0.1759(4) 0.0164(9) Uani 1 1 d .
O3 O 0.0085(7) 0.0658(4) 0.2926(3) 0.0147(9) Uani 1 1 d .
N2 N 0.9988(9) 0.1695(6) 0.0554(4) 0.0171(11) Uani 1 1 d .
O7 O 1.0010(8) 0.2744(5) 0.5105(4) 0.0247(10) Uani 1 1 d .
O6 O 0.6279(7) -0.1208(4) 0.3384(4) 0.0164(9) Uani 1 1 d .
C5 C 0.7732(13) 0.5307(7) 0.2313(6) 0.0238(14) Uani 1 1 d .
H5 H 0.8785 0.5951 0.2121 0.029 Uiso 1 1 calc R
N3 N 0.6563(10) 0.2847(6) 0.2065(4) 0.0182(11) Uani 1 1 d .
O5 O 0.5425(7) 0.1474(5) 0.4078(3) 0.0170(9) Uani 1 1 d .
C7 C 0.4716(12) 0.3390(7) 0.2800(6) 0.0230(14) Uani 1 1 d .
H7 H 0.3612 0.2753 0.2976 0.028 Uiso 1 1 calc R
N4 N 0.5935(10) 0.5845(6) 0.3067(5) 0.0260(13) Uani 1 1 d .
H4 H 0.5759 0.6774 0.3387 0.031 Uiso 1 1 calc R
N1 N 1.1855(9) 0.1305(6) -0.0197(4) 0.0180(11) Uani 1 1 d .
O2 O 0.1899(8) -0.2282(5) 0.1994(4) 0.0221(10) Uani 1 1 d .
C3 C 0.9959(11) 0.3178(6) 0.0978(5) 0.0157(12) Uani 1 1 d .
C6 C 0.4434(14) 0.4894(8) 0.3302(6) 0.0306(16) Uani 1 1 d .
H6 H 0.3156 0.5241 0.3818 0.037 Uiso 1 1 calc R
C1 C 1.2964(12) 0.2550(7) -0.0244(5) 0.0195(13) Uani 1 1 d .
H1 H 1.4303 0.2576 -0.0702 0.023 Uiso 1 1 calc R
C2 C 1.1819(12) 0.3767(7) 0.0486(5) 0.0200(13) Uani 1 1 d .
H2 H 1.2198 0.4748 0.0618 0.024 Uiso 1 1 calc R
C4 C 0.8058(11) 0.3826(7) 0.1817(5) 0.0172(13) 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
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
O7 Mo2 O5 102.5(2) . .
O7 Mo2 O4 99.4(2) . 2_656
O5 Mo2 O4 103.29(17) . 2_656
O7 Mo2 O3 99.62(19) . 1_655
O5 Mo2 O3 100.48(17) . 1_655
O4 Mo2 O3 145.38(18) 2_656 1_655
O7 Mo2 O4 105.50(19) . 1_655
O5 Mo2 O4 152.01(18) . 1_655
O4 Mo2 O4 73.42(18) 2_656 1_655
O3 Mo2 O4 73.75(16) 1_655 1_655
O7 Mo2 O6 174.41(18) . .
O5 Mo2 O6 71.96(17) . .
O4 Mo2 O6 81.76(15) 2_656 .
O3 Mo2 O6 82.11(16) 1_655 .
O4 Mo2 O6 80.08(14) 1_655 .
O2 Mo1 O1 103.8(2) . .
O2 Mo1 O6 96.37(19) . .
O1 Mo1 O6 98.11(18) . .
O2 Mo1 O3 104.10(19) . .
O1 Mo1 O3 95.34(17) . .
O6 Mo1 O3 152.02(17) . .
O2 Mo1 O4 97.89(19) . .
O1 Mo1 O4 157.74(18) . .
O6 Mo1 O4 84.19(17) . .
O3 Mo1 O4 74.37(16) . .
O2 Mo1 O5 166.20(18) . .
O1 Mo1 O5 83.04(17) . .
O6 Mo1 O5 70.58(15) . .
O3 Mo1 O5 86.92(15) . .
O4 Mo1 O5 76.83(15) . .
O1 Cu1 N2 168.6(2) . .
O1 Cu1 N1 89.72(19) . 2_755
N2 Cu1 N1 97.0(2) . 2_755
O1 Cu1 N3 90.79(18) . .
N2 Cu1 N3 81.5(2) . .
N1 Cu1 N3 173.0(2) 2_755 .
Mo2 O4 Mo1 152.4(2) 2_656 .
Mo2 O4 Mo2 106.58(18) 2_656 1_455
Mo1 O4 Mo2 100.10(16) . 1_455
Mo1 O1 Cu1 151.7(2) . .
Mo2 O3 Mo1 111.46(18) 1_455 .
N1 N2 C3 107.7(5) . .
N1 N2 Cu1 137.4(4) . .
C3 N2 Cu1 114.9(4) . .
Mo1 O6 Mo2 102.89(17) . .
N4 C5 C4 121.5(6) . .
C7 N3 C4 116.9(5) . .
C7 N3 Cu1 130.5(4) . .
C4 N3 Cu1 112.6(4) . .
Mo2 O5 Mo1 112.0(2) . .
N3 C7 C6 120.8(6) . .
C6 N4 C5 117.5(6) . .
N2 N1 C1 108.0(5) . .
N2 N1 Cu1 125.2(4) . 2_755
C1 N1 Cu1 126.3(4) . 2_755
N2 C3 C2 110.3(5) . .
N2 C3 C4 116.3(5) . .
C2 C3 C4 133.4(6) . .
N4 C6 C7 121.8(7) . .
N1 C1 C2 110.3(5) . .
C1 C2 C3 103.6(5) . .
N3 C4 C5 121.4(6) . .
N3 C4 C3 114.8(5) . .
C5 C4 C3 123.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo2 O7 1.677(4) .
Mo2 O5 1.753(4) .
Mo2 O4 1.939(4) 2_656
Mo2 O3 1.944(4) 1_655
Mo2 O4 2.123(4) 1_655
Mo2 O6 2.409(4) .
Mo1 O2 1.684(4) .
Mo1 O1 1.753(4) .
Mo1 O6 1.945(4) .
Mo1 O3 1.958(4) .
Mo1 O4 2.083(4) .
Mo1 O5 2.349(4) .
Cu1 O1 1.949(4) .
Cu1 N2 1.962(5) .
Cu1 N1 1.967(5) 2_755
Cu1 N3 2.060(5) .
O4 Mo2 1.939(4) 2_656
O4 Mo2 2.123(4) 1_455
O3 Mo2 1.944(4) 1_455
N2 N1 1.348(7) .
N2 C3 1.355(7) .
C5 N4 1.337(9) .
C5 C4 1.374(9) .
N3 C7 1.342(8) .
N3 C4 1.353(7) .
C7 C6 1.390(9) .
N4 C6 1.326(9) .
N1 C1 1.360(7) .
N1 Cu1 1.967(5) 2_755
C3 C2 1.393(8) .
C3 C4 1.459(9) .
C1 C2 1.380(9) .
