#------------------------------------------------------------------------------
#$Date: 2021-01-07 06:31:35 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260608 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559148.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_1559148
loop_
_publ_author_name
'Wen, Hui-Min'
'Shao, Kai'
'Zhou, Wei'
'Li, Bin'
'Chen, Banglin'
_publ_section_title
;
 A novel expanded metal-organic framework for balancing volumetric and
 gravimetric methane storage working capacities.
;
_journal_issue                   86
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13117
_journal_page_last               13120
_journal_paper_doi               10.1039/d0cc05504b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C24 H10 Cu2 N4 O10'
_chemical_formula_weight         641.44
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-08-02 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   18.3055(4)
_cell_length_b                   18.3055(4)
_cell_length_c                   52.0549(12)
_cell_measurement_reflns_used    14877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.0600
_cell_measurement_theta_min      4.3840
_cell_volume                     15106.2(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            30525
_diffrn_reflns_theta_full        74.34
_diffrn_reflns_theta_max         74.34
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.835
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         3733
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0743
_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)+(0.1943P)²+1.8406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2673
_refine_ls_wR_factor_ref         0.2797
_reflns_number_gt                2951
_reflns_number_total             3733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc05504b2.cif
_cod_data_source_block           UTSA-101
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1559148.cif.
;
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               1559148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'y, x, -z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'-y, -x, z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+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
_atom_site_disorder_assembly
_atom_site_disorder_group
C2 C 0.7321(3) 0.5957(3) 0.56021(8) 0.0888(13) Uani 1 1 d . . .
H2 H 0.6927 0.6048 0.5687 0.107 Uiso 1 1 calc R . .
C3 C 0.8038(3) 0.6076(5) 0.57284(13) 0.101(3) Uani 1 2 d S . .
C4 C 0.8138(3) 0.6276(6) 0.60135(13) 0.116(3) Uani 1 2 d SD . .
C5 C 0.7192(3) 0.5697(3) 0.53445(7) 0.0733(10) Uani 1 1 d . . .
C6 C 0.6391(2) 0.5484(2) 0.52133(6) 0.0650(8) Uani 1 1 d . . .
C7 C 0.77919(16) 0.5584(3) 0.52183(9) 0.0664(12) Uani 1 2 d S . .
H7 H 0.7715 0.5429 0.5046 0.080 Uiso 1 2 calc SR . .
C8 C 0.8294(4) 0.6588(8) 0.65306(15) 0.142(4) Uani 1 2 d SD . .
O1 O 0.62951(17) 0.52036(17) 0.49906(4) 0.0713(7) Uani 1 1 d . . .
O2 O 0.58736(19) 0.5607(2) 0.53393(5) 0.0798(8) Uani 1 1 d . . .
O3 O 0.56261(19) 0.43739(19) 0.44557(11) 0.140(2) Uani 1 2 d S . .
C1 C 0.8561(7) 0.6002(7) 0.61664(15) 0.096(3) Uani 0.482(9) 1 d PD A 1
H1 H 0.8856 0.5770 0.6089 0.115 Uiso 0.482(9) 1 calc PR A 1
N1 N 0.8567(7) 0.6056(7) 0.64331(16) 0.115(3) Uani 0.482(9) 1 d PD A 1
C1A C 0.8919(6) 0.6830(7) 0.61125(19) 0.111(4) Uani 0.518(9) 1 d PD . 2
H1A H 0.9378 0.7153 0.6006 0.134 Uiso 0.518(9) 1 calc PR A 2
N1A N 0.8998(6) 0.6890(8) 0.63812(18) 0.142(5) Uani 0.518(9) 1 d PD A 2
Cu1 Cu 0.525116(16) 0.474884(16) 0.479414(9) 0.0534(3) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
C3 C2 C5 119.5(4) . . ?
C2 C3 C2 120.8(6) . 23_655 ?
C2 C3 C4 119.5(3) . . ?
C2 C3 C4 119.5(3) 23_655 . ?
C1 C4 C1 97.0(10) . 23_655 ?
C1 C4 C1A 58.8(7) . . ?
C1 C4 C1A 119.2(7) 23_655 . ?
C1 C4 C1A 119.2(7) . 23_655 ?
C1 C4 C1A 58.8(7) 23_655 23_655 ?
C1A C4 C1A 84.3(11) . 23_655 ?
C1 C4 C3 120.2(5) . . ?
C1 C4 C3 120.2(5) 23_655 . ?
C1A C4 C3 120.0(7) . . ?
C1A C4 C3 120.0(7) 23_655 . ?
C7 C5 C2 119.7(4) . . ?
C7 C5 C6 119.8(3) . . ?
C2 C5 C6 120.3(3) . . ?
O1 C6 O2 126.5(3) . . ?
O1 C6 C5 117.0(3) . . ?
O2 C6 C5 116.5(3) . . ?
C5 C7 C5 120.9(4) 23_655 . ?
N1A C8 N1A 95.9(12) 23_655 . ?
N1A C8 N1 58.6(7) 23_655 23_655 ?
N1A C8 N1 122.0(7) . 23_655 ?
N1A C8 N1 122.0(7) 23_655 . ?
N1A C8 N1 58.6(6) . . ?
N1 C8 N1 90.1(10) 23_655 . ?
N1A C8 C8 120.1(8) 23_655 25_666 ?
N1A C8 C8 120.1(8) . 25_666 ?
N1 C8 C8 117.6(10) 23_655 25_666 ?
N1 C8 C8 117.6(10) . 25_666 ?
C6 O1 Cu1 124.8(2) . . ?
C6 O2 Cu1 121.1(2) . 19_666 ?
C4 C1 N1 122.7(8) . . ?
C1 N1 C8 114.8(8) . . ?
C4 C1A N1A 117.3(8) . . ?
C4 C1A C1A 47.8(5) . 23_655 ?
N1A C1A C1A 93.6(6) . 23_655 ?
C8 N1A C1A 119.8(9) . . ?
O1 Cu1 O1 89.45(16) . 21_665 ?
O1 Cu1 O2 167.22(10) . 19_666 ?
O1 Cu1 O2 89.83(13) 21_665 19_666 ?
O1 Cu1 O2 89.83(13) . 3_556 ?
O1 Cu1 O2 167.22(10) 21_665 3_556 ?
O2 Cu1 O2 88.1(2) 19_666 3_556 ?
O1 Cu1 O3 99.60(15) . . ?
O1 Cu1 O3 99.60(15) 21_665 . ?
O2 Cu1 O3 93.10(16) 19_666 . ?
O2 Cu1 O3 93.10(16) 3_556 . ?
O1 Cu1 Cu1 82.23(7) . 19_666 ?
O1 Cu1 Cu1 82.23(7) 21_665 19_666 ?
O2 Cu1 Cu1 85.03(7) 19_666 19_666 ?
O2 Cu1 Cu1 85.03(7) 3_556 19_666 ?
O3 Cu1 Cu1 177.4(2) . 19_666 ?
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
C2 C3 1.385(5) . ?
C2 C5 1.403(5) . ?
C3 C2 1.385(5) 23_655 ?
C3 C4 1.517(9) . ?
C4 C1 1.369(8) . ?
C4 C1 1.369(8) 23_655 ?
C4 C1A 1.375(8) . ?
C4 C1A 1.375(8) 23_655 ?
C5 C7 1.381(4) . ?
C5 C6 1.484(5) . ?
C6 O1 1.244(4) . ?
C6 O2 1.261(4) . ?
C7 C5 1.381(4) 23_655 ?
C8 N1A 1.363(8) 23_655 ?
C8 N1A 1.363(8) . ?
C8 N1 1.394(8) 23_655 ?
C8 N1 1.394(8) . ?
C8 C8 1.438(13) 25_666 ?
O1 Cu1 1.949(2) . ?
O2 Cu1 1.950(3) 19_666 ?
O3 Cu1 2.125(4) . ?
C1 N1 1.392(8) . ?
C1A N1A 1.405(8) . ?
C1A C1A 1.85(2) 23_655 ?
Cu1 O1 1.949(2) 21_665 ?
Cu1 O2 1.950(3) 19_666 ?
Cu1 O2 1.950(3) 3_556 ?
Cu1 Cu1 2.6702(10) 19_666 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.037 -0.023 -0.001 10519 3362 ' '
