#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:47:34 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186471 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/56/7055676.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_7055676
loop_
_publ_author_name
'Huang, Yong-Qing'
'Wan, Yi'
'Chen, Huai-Ying'
'Wang, Yang'
'Zhao, Yue'
'Xiao, Xin-Feng'
_publ_section_title
;
 Construction of metal--organic coordination networks with various
 metal-linker secondary building units: structures and properties
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7587
_journal_paper_doi               10.1039/C6NJ01231K
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C42 H18 Ca Cl2 N6 O24 Pb6'
_chemical_formula_sum            'C42 H18 Ca Cl2 N6 O24 Pb6'
_chemical_formula_weight         2344.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-11 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   12.9099(17)
_cell_length_b                   12.9099(17)
_cell_length_c                   25.375(4)
_cell_measurement_reflns_used    4262
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.42
_cell_volume                     3662.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart ApecII CCD diffracmeter'
_diffrn_measurement_method       'ω and φ'
_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  0.1581
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6616
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    20.923
_exptl_absorpt_correction_T_max  0.1251
_exptl_absorpt_correction_T_min  0.1092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(1997)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3150
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.206
_refine_diff_density_min         -4.096
_refine_diff_density_rms         0.491
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0487
_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)+(0.0469P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                1329
_reflns_number_total             1445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj01231k2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 7055675--7055677.cif.
;
_cod_original_cell_volume        3662.6(8)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7055676
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Pb1 Pb 0.02524(3) 0.79479(3) 0.163772(15) 0.0160(2) Uani 1 1 d .
Ca1 Ca -0.3333 0.3333 0.3333 0.0102(9) Uani 1 6 d S
Cl1 Cl 0.0000 1.0000 0.2173(2) 0.0319(11) Uani 1 3 d S
O1 O 0.2502(5) 0.9191(5) 0.1899(3) 0.0281(16) Uani 1 1 d .
O2 O 0.3949(6) 0.9322(7) 0.2401(4) 0.053(3) Uani 1 1 d .
O3 O -0.1472(5) 0.6434(5) 0.2196(3) 0.0223(15) Uani 1 1 d .
O4 O -0.2053(5) 0.4944(5) 0.2775(3) 0.0182(14) Uani 1 1 d .
N1 N 0.0820(6) 0.7325(5) 0.2469(3) 0.0144(16) Uani 1 1 d .
C1 C 0.2879(8) 0.8862(9) 0.2275(5) 0.025(3) Uani 1 1 d .
C2 C 0.1970(7) 0.7858(7) 0.2631(4) 0.017(2) Uani 1 1 d .
C3 C 0.2309(7) 0.7563(7) 0.3089(4) 0.024(2) Uani 1 1 d .
H3A H 0.3114 0.7914 0.3178 0.028 Uiso 1 1 calc R
C4 C 0.1442(8) 0.6736(8) 0.3420(5) 0.022(2) Uani 1 1 d .
H4A H 0.1649 0.6548 0.3742 0.026 Uiso 1 1 calc R
C5 C 0.0243(7) 0.6184(7) 0.3261(4) 0.0150(19) Uani 1 1 d .
H5A H -0.0363 0.5630 0.3477 0.018 Uiso 1 1 calc R
C6 C -0.0019(7) 0.6485(6) 0.2771(4) 0.013(2) Uani 1 1 d .
C7 C -0.1278(7) 0.5908(8) 0.2567(5) 0.018(2) 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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
N1 Pb1 O3 64.2(2) . .
N1 Pb1 O1 64.3(2) . .
O3 Pb1 O1 127.7(2) . .
N1 Pb1 O1 74.9(2) . 15
O3 Pb1 O1 72.4(2) . 15
O1 Pb1 O1 102.7(3) . 15
N1 Pb1 O2 100.9(3) . 15
O3 Pb1 O2 121.6(2) . 15
O1 Pb1 O2 77.3(2) . 15
O1 Pb1 O2 49.5(2) 15 15
N1 Pb1 O3 128.8(2) . 13_465
O3 Pb1 O3 66.2(3) . 13_465
O1 Pb1 O3 166.1(2) . 13_465
O1 Pb1 O3 78.9(2) 15 13_465
O2 Pb1 O3 94.0(2) 15 13_465
O4 Ca1 O4 88.0(2) 18 16_455
O4 Ca1 O4 179.999(1) 18 3_455
O4 Ca1 O4 92.0(2) 16_455 3_455
O4 Ca1 O4 88.0(2) 18 17_445
O4 Ca1 O4 88.0(2) 16_455 17_445
O4 Ca1 O4 92.0(2) 3_455 17_445
O4 Ca1 O4 92.0(2) 18 .
O4 Ca1 O4 179.998(1) 16_455 .
O4 Ca1 O4 88.0(2) 3_455 .
O4 Ca1 O4 92.0(2) 17_445 .
O4 Ca1 O4 92.0(2) 18 2_565
O4 Ca1 O4 92.0(2) 16_455 2_565
O4 Ca1 O4 88.0(2) 3_455 2_565
O4 Ca1 O4 179.998(1) 17_445 2_565
O4 Ca1 O4 88.0(2) . 2_565
C1 O1 Pb1 119.6(6) . .
C1 O1 Pb1 93.0(5) . 14_455
Pb1 O1 Pb1 147.4(3) . 14_455
C1 O2 Pb1 92.6(7) . 14_455
C7 O3 Pb1 120.0(5) . .
C7 O3 Pb1 120.6(5) . 13_465
Pb1 O3 Pb1 113.8(3) . 13_465
C7 O4 Ca1 168.2(7) . .
C6 N1 C2 118.6(8) . .
C6 N1 Pb1 120.1(5) . .
C2 N1 Pb1 121.3(6) . .
O1 C1 O2 124.6(10) . .
O1 C1 C2 118.5(8) . .
O2 C1 C2 116.9(10) . .
N1 C2 C3 122.9(9) . .
N1 C2 C1 115.6(9) . .
C3 C2 C1 121.4(8) . .
C2 C3 C4 119.1(8) . .
C2 C3 H3A 120.5 . .
C4 C3 H3A 120.5 . .
C3 C4 C5 118.8(11) . .
C3 C4 H4A 120.6 . .
C5 C4 H4A 120.6 . .
C6 C5 C4 118.4(9) . .
C6 C5 H5A 120.8 . .
C4 C5 H5A 120.8 . .
N1 C6 C5 122.1(8) . .
N1 C6 C7 116.4(8) . .
C5 C6 C7 121.5(8) . .
O3 C7 O4 125.0(8) . .
O3 C7 C6 116.7(8) . .
O4 C7 C6 118.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 N1 2.493(7) .
Pb1 O3 2.536(6) .
Pb1 O1 2.605(6) .
Pb1 O1 2.620(6) 15
Pb1 O2 2.628(8) 15
Pb1 O3 2.683(6) 13_465
Ca1 O4 2.372(6) 18
Ca1 O4 2.372(6) 16_455
Ca1 O4 2.372(6) 3_455
Ca1 O4 2.372(6) 17_445
Ca1 O4 2.372(6) .
Ca1 O4 2.372(6) 2_565
O1 C1 1.240(13) .
O1 Pb1 2.620(6) 14_455
O2 C1 1.241(12) .
O2 Pb1 2.628(8) 14_455
O3 C7 1.257(12) .
O3 Pb1 2.683(6) 13_465
O4 C7 1.258(11) .
N1 C6 1.328(10) .
N1 C2 1.351(10) .
C1 C2 1.533(13) .
C2 C3 1.363(14) .
C3 C4 1.379(14) .
C3 H3A 0.9300 .
C4 C5 1.401(12) .
C4 H4A 0.9300 .
C5 C6 1.394(13) .
C5 H5A 0.9300 .
C6 C7 1.501(11) .
