#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:36:50 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185617 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/56/7055655.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_7055655
loop_
_publ_author_name
'Paul, Luna'
'Dolai, Malay'
'Panja, Anangamohan'
'Ali, Mahammad'
_publ_section_title
;
 Hydrothermal synthesis of two supramolecular inorganic--organic hybrid
 phosphomolybdates based on Ni(ii) and Co(ii) ions: structural diversity
 and heterogeneous catalytic activities
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6931
_journal_paper_doi               10.1039/C6NJ00440G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C12 H52 Co Mo5 N4 O35 P2'
_chemical_formula_weight         1413.15
_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
_audit_update_record
;
2016-01-13 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 126.780(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.086(4)
_cell_length_b                   9.744(2)
_cell_length_c                   18.685(3)
_cell_measurement_reflns_used    630
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.62
_cell_measurement_theta_min      1.81
_cell_volume                     4095.6(12)
_computing_cell_refinement       'BRUKER SMART APEX II CCD'
_computing_data_collection       'BRUKER SMART APEX II CCD'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'BRUKER SMART APEX-II CCD'
_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  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29665
_diffrn_reflns_theta_full        32.62
_diffrn_reflns_theta_max         32.62
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    2.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2796
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.411
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6300
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0413P)²+91.2250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                4412
_reflns_number_total             6300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj00440g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055654--7055655.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7055655
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
Mo1 Mo 0.5000 0.13504(8) 0.2500 0.02237(17) Uani 1 2 d S
Mo2 Mo 0.37971(2) 0.33416(6) 0.16666(3) 0.02236(13) Uani 1 1 d .
Mo3 Mo 0.58094(2) 0.66088(6) 0.32146(3) 0.02380(14) Uani 1 1 d .
Co1 Co 0.5000 0.0000 0.0000 0.0270(3) Uani 1 2 d S
P1 P 0.48939(7) 0.42671(16) 0.13976(10) 0.0202(3) Uani 1 1 d .
O8 O 0.54743(19) 0.4657(4) 0.2316(3) 0.0236(9) Uani 1 1 d .
O10 O 0.5000 0.7133(6) 0.2500 0.0258(13) Uani 1 2 d S
O3 O 0.45571(19) 0.3133(4) 0.1521(3) 0.0233(9) Uani 1 1 d .
O1 O 0.4332(2) 0.1914(4) 0.2475(3) 0.0243(9) Uani 1 1 d .
O7 O 0.5018(2) 0.3729(5) 0.0763(3) 0.0262(9) Uani 1 1 d .
O6 O 0.36321(19) 0.5134(5) 0.1149(3) 0.0263(9) Uani 1 1 d .
O4 O 0.3392(2) 0.3416(5) 0.2080(3) 0.0331(11) Uani 1 1 d .
O11 O 0.5491(2) 0.5568(4) 0.3959(3) 0.0251(9) Uani 1 1 d .
O2 O 0.4672(2) 0.0261(5) 0.1607(3) 0.0325(10) Uani 1 1 d .
O15 O 0.4415(2) 0.1436(5) -0.0107(3) 0.0339(11) Uani 1 1 d D
O5 O 0.3358(2) 0.2418(5) 0.0697(3) 0.0309(10) Uani 1 1 d .
O12 O 0.6137(2) 0.7794(5) 0.4050(3) 0.0324(10) Uani 1 1 d .
O9 O 0.5996(2) 0.7187(5) 0.2537(3) 0.0374(12) Uani 1 1 d .
O17 O 0.3479(3) 0.0238(6) -0.0117(4) 0.0453(13) Uani 1 1 d D
O14 O 0.4287(2) -0.0837(6) -0.1215(3) 0.0344(11) Uani 1 1 d D
O16 O 0.1663(2) 0.5826(6) -0.2458(4) 0.0431(13) Uani 1 1 d D
O13 O 0.5149(3) 0.1495(6) -0.0679(3) 0.0367(12) Uani 1 1 d D
N2 N 0.2854(3) 0.4984(6) -0.1410(4) 0.0312(12) Uani 1 1 d D
N1 N 0.4033(3) 0.5918(7) -0.0720(4) 0.0334(13) Uani 1 1 d .
C1 C 0.3546(3) 0.6910(8) -0.1056(5) 0.0340(15) Uani 1 1 d .
H1A H 0.3357 0.7099 -0.1682 0.041 Uiso 1 1 calc R
H1B H 0.3704 0.7765 -0.0728 0.041 Uiso 1 1 calc R
C3 C 0.3357(3) 0.4003(8) -0.1067(5) 0.0362(15) Uani 1 1 d .
H3A H 0.3204 0.3145 -0.1392 0.043 Uiso 1 1 calc R
H3B H 0.3546 0.3815 -0.0440 0.043 Uiso 1 1 calc R
C5 C 0.2408(3) 0.4389(9) -0.1296(6) 0.0415(18) Uani 1 1 d .
H5B H 0.2248 0.3550 -0.1641 0.050 Uiso 1 1 calc R
H5A H 0.2610 0.4155 -0.0672 0.050 Uiso 1 1 calc R
C2 C 0.3087(3) 0.6340(8) -0.0949(5) 0.0330(15) Uani 1 1 d .
H2B H 0.3267 0.6231 -0.0318 0.040 Uiso 1 1 calc R
H2A H 0.2760 0.6984 -0.1198 0.040 Uiso 1 1 calc R
C6 C 0.1907(3) 0.5349(9) -0.1584(5) 0.0412(18) Uani 1 1 d .
H6B H 0.1604 0.4876 -0.1581 0.049 Uiso 1 1 calc R
H6A H 0.2051 0.6118 -0.1174 0.049 Uiso 1 1 calc R
C4 C 0.3814(3) 0.4588(8) -0.1172(5) 0.0353(16) Uani 1 1 d .
H4A H 0.4144 0.3953 -0.0921 0.042 Uiso 1 1 calc R
H4B H 0.3635 0.4700 -0.1802 0.042 Uiso 1 1 calc R
O18 O 0.2490(4) 0.4923(12) -0.3139(5) 0.092(3) Uani 1 1 d D
H1 H 0.426(6) 0.572(15) -0.013(10) 0.110 Uiso 1 1 d .
H16 H 0.149(6) 0.659(8) -0.254(11) 0.138 Uiso 1 1 d D
H7 H 0.450(7) 0.223(7) 0.012(10) 0.138 Uiso 1 1 d D
H6 H 0.402(5) -0.024(12) -0.155(9) 0.138 Uiso 1 1 d D
H8 H 0.418(6) 0.114(16) 0.001(11) 0.138 Uiso 1 1 d D
H5 H 0.438(7) -0.139(13) -0.147(10) 0.138 Uiso 1 1 d D
H3 H 0.522(7) 0.111(15) -0.101(9) 0.138 Uiso 1 1 d D
H4 H 0.490(5) 0.214(11) -0.097(9) 0.138 Uiso 1 1 d D
H17A H 0.365(6) -0.052(8) 0.013(10) 0.138 Uiso 1 1 d D
H18A H 0.246(8) 0.580(3) -0.317(5) 0.138 Uiso 1 1 d D
H17B H 0.338(7) 0.089(11) 0.008(10) 0.138 Uiso 1 1 d D
H2N H 0.270(6) 0.515(16) -0.192(3) 0.138 Uiso 1 1 d D
H18B H 0.214(3) 0.474(17) -0.360(7) 0.138 Uiso 1 1 d D
H1D H 0.430(6) 0.630(14) -0.081(9) 0.110 Uiso 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
O2 Mo1 O2 103.2(3) . 2_655
O2 Mo1 O1 98.5(2) . 2_655
O2 Mo1 O1 101.9(2) 2_655 2_655
O2 Mo1 O1 101.9(2) . .
O2 Mo1 O1 98.5(2) 2_655 .
O1 Mo1 O1 146.9(3) 2_655 .
O2 Mo1 O3 166.92(19) . 2_655
O2 Mo1 O3 88.5(2) 2_655 2_655
O1 Mo1 O3 73.00(16) 2_655 2_655
O1 Mo1 O3 81.84(16) . 2_655
O2 Mo1 O3 88.5(2) . .
O2 Mo1 O3 166.92(19) 2_655 .
O1 Mo1 O3 81.84(16) 2_655 .
O1 Mo1 O3 73.00(16) . .
O3 Mo1 O3 80.6(2) 2_655 .
O5 Mo2 O4 104.3(2) . .
O5 Mo2 O6 98.2(2) . .
O4 Mo2 O6 99.4(2) . .
O5 Mo2 O1 100.2(2) . .
O4 Mo2 O1 95.3(2) . .
O6 Mo2 O1 152.75(18) . .
O5 Mo2 O8 158.85(18) . 2_655
O4 Mo2 O8 96.38(19) . 2_655
O6 Mo2 O8 73.85(18) . 2_655
O1 Mo2 O8 81.85(18) . 2_655
O5 Mo2 O3 87.67(19) . .
O4 Mo2 O3 164.1(2) . .
O6 Mo2 O3 89.00(16) . .
O1 Mo2 O3 71.93(16) . .
O8 Mo2 O3 72.87(15) 2_655 .
O12 Mo3 O9 102.5(2) . .
O12 Mo3 O10 103.0(2) . .
O9 Mo3 O10 99.1(2) . .
O12 Mo3 O6 98.5(2) . 2_655
O9 Mo3 O6 101.7(2) . 2_655
O10 Mo3 O6 145.9(2) . 2_655
O12 Mo3 O11 86.36(19) . .
O9 Mo3 O11 171.1(2) . .
O10 Mo3 O11 78.86(15) . .
O6 Mo3 O11 76.41(17) 2_655 .
O12 Mo3 O8 168.0(2) . .
O9 Mo3 O8 84.7(2) . .
O10 Mo3 O8 85.14(19) . .
O6 Mo3 O8 70.37(17) 2_655 .
O11 Mo3 O8 86.58(14) . .
O15 Co1 O15 180.0(3) 5_655 .
O15 Co1 O14 91.7(2) 5_655 .
O15 Co1 O14 88.3(2) . .
O15 Co1 O14 88.3(2) 5_655 5_655
O15 Co1 O14 91.7(2) . 5_655
O14 Co1 O14 180.0(6) . 5_655
O15 Co1 O13 95.3(2) 5_655 .
O15 Co1 O13 84.7(2) . .
O14 Co1 O13 91.3(2) . .
O14 Co1 O13 88.7(2) 5_655 .
O15 Co1 O13 84.7(2) 5_655 5_655
O15 Co1 O13 95.3(2) . 5_655
O14 Co1 O13 88.7(2) . 5_655
O14 Co1 O13 91.3(2) 5_655 5_655
O13 Co1 O13 180.0(3) . 5_655
O7 P1 O11 112.2(2) . 2_655
O7 P1 O8 111.7(2) . .
O11 P1 O8 106.2(2) 2_655 .
O7 P1 O3 108.3(2) . .
O11 P1 O3 108.6(2) 2_655 .
O8 P1 O3 109.9(2) . .
P1 O8 Mo2 129.5(3) . 2_655
P1 O8 Mo3 134.6(3) . .
Mo2 O8 Mo3 95.04(16) 2_655 .
Mo3 O10 Mo3 148.7(4) 2_655 .
P1 O3 Mo1 124.9(2) . .
P1 O3 Mo2 129.7(2) . .
Mo1 O3 Mo2 94.10(14) . .
Mo1 O1 Mo2 120.8(2) . .
Mo2 O6 Mo3 120.5(2) . 2_655
P1 O11 Mo3 122.1(2) 2_655 .
C3 N2 C2 110.0(6) . .
C3 N2 C5 110.2(6) . .
C2 N2 C5 111.9(6) . .
C4 N1 C1 111.8(6) . .
N1 C1 C2 110.3(6) . .
N2 C3 C4 111.0(6) . .
C6 C5 N2 113.1(6) . .
N2 C2 C1 111.0(5) . .
O16 C6 C5 108.7(6) . .
N1 C4 C3 110.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O2 1.709(5) .
Mo1 O2 1.709(5) 2_655
Mo1 O1 1.929(4) 2_655
Mo1 O1 1.929(4) .
Mo1 O3 2.277(4) 2_655
Mo1 O3 2.277(4) .
Mo2 O5 1.714(5) .
Mo2 O4 1.718(4) .
Mo2 O6 1.914(4) .
Mo2 O1 1.938(4) .
Mo2 O8 2.188(4) 2_655
Mo2 O3 2.316(4) .
Mo3 O12 1.703(5) .
Mo3 O9 1.729(4) .
Mo3 O10 1.8911(18) .
Mo3 O6 1.925(5) 2_655
Mo3 O11 2.292(4) .
Mo3 O8 2.330(4) .
Co1 O15 2.074(5) 5_655
Co1 O15 2.074(5) .
Co1 O14 2.094(5) .
Co1 O14 2.094(5) 5_655
Co1 O13 2.131(5) .
Co1 O13 2.131(5) 5_655
P1 O7 1.515(4) .
P1 O11 1.535(5) 2_655
P1 O8 1.548(5) .
P1 O3 1.559(4) .
O8 Mo2 2.188(4) 2_655
O10 Mo3 1.8911(18) 2_655
O6 Mo3 1.925(5) 2_655
O11 P1 1.535(5) 2_655
O16 C6 1.420(9) .
N2 C3 1.494(9) .
N2 C2 1.497(9) .
N2 C5 1.506(9) .
N1 C4 1.466(10) .
N1 C1 1.475(10) .
C1 C2 1.522(9) .
C3 C4 1.522(10) .
C5 C6 1.497(11) .
