#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:31:00 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179688 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001089.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_7001089
loop_
_publ_author_name
'Mahenthirarajah, Thushitha'
'Li, Yang'
'Lightfoot, Philip'
_publ_section_title
;
 Organic--inorganic hybrid chains and layers constructed from
 copper-amine cations and early transition metal (Nb, Mo) oxyfluoride
 anions
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3280
_journal_page_last               3285
_journal_paper_doi               10.1039/b900356h
_journal_year                    2009
_chemical_formula_moiety         'C20 H18 Cu2 F6 Mo N6 O2'
_chemical_formula_sum            'C20 H18 Cu2 F6 Mo N6 O2'
_chemical_formula_weight         711.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 113.708(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.399(4)
_cell_length_b                   17.160(6)
_cell_length_c                   7.441(3)
_cell_measurement_reflns_used    3487
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.4
_cell_volume                     1098.9(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Confocal optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3487
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    2.565
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0300
_exptl_crystal_size_min          0.0100
_refine_diff_density_max         1.119
_refine_diff_density_min         -2.196
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.0013(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1044
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0433
_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)+(0.0586P)²+13.4738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                930
_reflns_number_total             1044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900356h.txt
_cod_data_source_block           5
_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/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_cell_volume        1098.8(8)
_cod_original_sg_symbol_H-M      'C 2/m '
_cod_database_code               7001089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.5000 0.0000 0.0000 0.0374(4) Uani 1 4 d S . .
Cu1 Cu 0.32670(9) 0.0000 0.41145(12) 0.0160(3) Uani 1 2 d S . .
F1 F 0.6556(5) 0.0000 0.2595(6) 0.0222(10) Uani 0.50 2 d SP . .
F2 F 0.3438(5) 0.0000 0.0968(6) 0.0212(10) Uani 0.50 2 d SP . .
F3 F 0.5000 0.1105(3) 0.0000 0.0328(11) Uani 1 2 d S . .
F4 F 0.5000 0.0717(2) 0.5000 0.0203(9) Uani 1 2 d S . .
O1 O 0.6556(5) 0.0000 0.2595(6) 0.0222(10) Uani 0.50 2 d SP . .
O2 O 0.3438(5) 0.0000 0.0968(6) 0.0212(10) Uani 0.50 2 d SP . .
N1 N 0.1668(5) 0.0837(2) 0.3260(6) 0.0158(9) Uani 1 1 d . . .
N2 N -0.0462(10) 0.0000 0.240(3) 0.101(6) Uani 1 2 d SD . .
H2A H -0.13(2) 0.0000 0.18(3) 0.122 Uiso 1 2 d SD . .
C1 C 0.2173(6) 0.1578(3) 0.3315(9) 0.0260(12) Uani 1 1 d . . .
H11 H 0.3237 0.1664 0.3772 0.031 Uiso 1 1 calc R . .
C2 C 0.1208(6) 0.2206(3) 0.2738(8) 0.0271(13) Uani 1 1 d . . .
H21 H 0.1607 0.2706 0.2800 0.033 Uiso 1 1 calc R . .
C3 C -0.0378(6) 0.2086(3) 0.2059(8) 0.0227(11) Uani 1 1 d . . .
H31 H -0.1066 0.2503 0.1649 0.027 Uiso 1 1 calc R . .
C4 C -0.0910(6) 0.1346(4) 0.2004(11) 0.0449(19) Uani 1 1 d . . .
H41 H -0.1969 0.1250 0.1582 0.054 Uiso 1 1 calc R . .
C5 C 0.0137(7) 0.0743(3) 0.2579(11) 0.0355(15) 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'
F F 0.0171 0.0103 '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'
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
F2 Mo1 O2 180.00(19) . 5_655 ?
F2 Mo1 F2 180.00(19) . 5_655 ?
O2 Mo1 F2 0.00(19) 5_655 5_655 ?
F2 Mo1 O1 89.36(19) . 5_655 ?
O2 Mo1 O1 90.64(19) 5_655 5_655 ?
F2 Mo1 O1 90.64(19) 5_655 5_655 ?
F2 Mo1 F1 89.36(19) . 5_655 ?
O2 Mo1 F1 90.64(19) 5_655 5_655 ?
F2 Mo1 F1 90.64(19) 5_655 5_655 ?
O1 Mo1 F1 0.0(2) 5_655 5_655 ?
F2 Mo1 F1 90.64(19) . . ?
O2 Mo1 F1 89.36(19) 5_655 . ?
F2 Mo1 F1 89.36(19) 5_655 . ?
O1 Mo1 F1 180.0 5_655 . ?
F1 Mo1 F1 180.0 5_655 . ?
F2 Mo1 F3 90.0 . 5_655 ?
O2 Mo1 F3 90.0 5_655 5_655 ?
F2 Mo1 F3 90.0 5_655 5_655 ?
O1 Mo1 F3 90.0 5_655 5_655 ?
F1 Mo1 F3 90.0 5_655 5_655 ?
F1 Mo1 F3 90.0 . 5_655 ?
F2 Mo1 F3 90.0 . . ?
O2 Mo1 F3 90.0 5_655 . ?
F2 Mo1 F3 90.0 5_655 . ?
O1 Mo1 F3 90.0 5_655 . ?
F1 Mo1 F3 90.0 5_655 . ?
F1 Mo1 F3 90.0 . . ?
F3 Mo1 F3 180.0 5_655 . ?
F4 Cu1 F4 79.07(19) . 5_656 ?
F4 Cu1 N1 173.25(15) . 6 ?
F4 Cu1 N1 94.23(16) 5_656 6 ?
F4 Cu1 N1 94.23(16) . . ?
F4 Cu1 N1 173.25(15) 5_656 . ?
N1 Cu1 N1 92.4(2) 6 . ?
F4 Cu1 O1 87.06(9) . 5_656 ?
F4 Cu1 O1 87.06(9) 5_656 5_656 ?
N1 Cu1 O1 93.46(14) 6 5_656 ?
N1 Cu1 O1 93.46(14) . 5_656 ?
F4 Cu1 F1 87.06(9) . 5_656 ?
F4 Cu1 F1 87.06(9) 5_656 5_656 ?
N1 Cu1 F1 93.46(14) 6 5_656 ?
N1 Cu1 F1 93.46(14) . 5_656 ?
O1 Cu1 F1 0.0(2) 5_656 5_656 ?
F4 Cu1 F2 87.41(9) . . ?
F4 Cu1 F2 87.41(9) 5_656 . ?
N1 Cu1 F2 91.50(14) 6 . ?
N1 Cu1 F2 91.50(14) . . ?
O1 Cu1 F2 172.83(15) 5_656 . ?
F1 Cu1 F2 172.83(15) 5_656 . ?
F4 Cu1 Cu1 39.53(9) . 5_656 ?
F4 Cu1 Cu1 39.53(9) 5_656 5_656 ?
N1 Cu1 Cu1 133.76(12) 6 5_656 ?
N1 Cu1 Cu1 133.76(12) . 5_656 ?
O1 Cu1 Cu1 86.19(11) 5_656 5_656 ?
F1 Cu1 Cu1 86.19(11) 5_656 5_656 ?
F2 Cu1 Cu1 86.64(11) . 5_656 ?
Mo1 F1 Cu1 138.7(2) . 5_656 ?
Mo1 F2 Cu1 137.8(2) . . ?
Cu1 F4 Cu1 100.93(19) . 5_656 ?
C5 N1 C1 116.0(4) . . ?
C5 N1 Cu1 126.7(4) . . ?
C1 N1 Cu1 117.3(3) . . ?
C5 N2 C5 135.3(8) . 6 ?
C5 N2 H2A 111(2) . . ?
C5 N2 H2A 111(2) 6 . ?
N1 C1 C2 123.6(5) . . ?
N1 C1 H11 118.2 . . ?
C2 C1 H11 118.2 . . ?
C1 C2 C3 118.8(5) . . ?
C1 C2 H21 120.6 . . ?
C3 C2 H21 120.6 . . ?
C4 C3 C2 118.7(5) . . ?
C4 C3 H31 120.7 . . ?
C2 C3 H31 120.7 . . ?
C3 C4 C5 119.0(5) . . ?
C3 C4 H41 120.5 . . ?
C5 C4 H41 120.5 . . ?
N1 C5 C4 124.0(5) . . ?
N1 C5 N2 119.1(6) . . ?
C4 C5 N2 117.0(6) . . ?
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
Mo1 F2 1.877(4) . ?
Mo1 O2 1.877(4) 5_655 ?
Mo1 F2 1.877(4) 5_655 ?
Mo1 O1 1.897(4) 5_655 ?
Mo1 F1 1.897(4) 5_655 ?
Mo1 F1 1.897(4) . ?
Mo1 F3 1.896(4) 5_655 ?
Mo1 F3 1.896(4) . ?
Cu1 F4 1.934(3) . ?
Cu1 F4 1.934(3) 5_656 ?
Cu1 N1 1.989(4) 6 ?
Cu1 N1 1.989(4) . ?
Cu1 O1 2.386(5) 5_656 ?
Cu1 F1 2.386(5) 5_656 ?
Cu1 F2 2.410(4) . ?
Cu1 Cu1 2.983(2) 5_656 ?
F1 Cu1 2.386(5) 5_656 ?
F4 Cu1 1.934(3) 5_656 ?
N1 C5 1.330(7) . ?
N1 C1 1.353(7) . ?
N2 C5 1.379(6) . ?
N2 C5 1.379(6) 6 ?
N2 H2A 0.73(18) . ?
C1 C2 1.361(8) . ?
C1 H11 0.9300 . ?
C2 C3 1.384(8) . ?
C2 H21 0.9300 . ?
C3 C4 1.359(9) . ?
C3 H31 0.9300 . ?
C4 C5 1.372(9) . ?
C4 H41 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 H2A F2 0.73(18) 2.22(18) 2.910(14) 157(19) 5
N2 H2A F1 0.73(18) 2.33(18) 2.864(11) 131(18) 1_455
