#------------------------------------------------------------------------------
#$Date: 2019-10-29 04:24:28 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220337 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/52/4515226.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_4515226
loop_
_publ_author_name
'Tsobnang, Patrice Kenfack'
'Hastürk, Emrah'
'Fröhlich, Dominik'
'Wenger, Emmanuel'
'Durand, Pierrick'
'Ngolui, John Lambi'
'Lecomte, Claude'
'Janiak, Christoph'
_publ_section_title
;
 Water Vapor Single-Gas Selectivity via Flexibility of Three Potential
 Materials for Autonomous Indoor Humidity Control
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2869
_journal_paper_doi               10.1021/acs.cgd.9b00097
_journal_volume                  19
_journal_year                    2019
_chemical_formula_moiety         'C24 H32 Cl Cu2 N8, C6 Cr O12, 6H2O'
_chemical_formula_sum            'C30 H40 Cl Cr Cu2 N8 O18'
_chemical_formula_weight         1015.23
_chemical_name_common            catena-{[Cu2(amp)4Cl][Cr(ox)3].6H2O
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-11-27 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 113.6710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5980(5)
_cell_length_b                   18.3030(5)
_cell_length_c                   13.8200(4)
_cell_measurement_reflns_used    66051
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.5
_cell_volume                     4076.9(2)
_computing_cell_refinement       'APEX2 v2013.4-1 (Bruker AXS, 2013)'
_computing_data_collection       'APEX2 v2013.4-1 (Bruker AXS, 2013)'
_computing_data_reduction        'CrysAlisPro, (Agilent Technologies, 2014)'
_computing_molecular_graphics    'DIAMOND for Windows (Brandenburg, 2018)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 Venture Photon, Bruker AXS'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66051
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.527
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro,(Agilent Technologies, 2014)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5064
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0567P)²+5.7117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3907
_reflns_number_total             5064
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            II_file001.cif
_cod_data_source_block           II
_cod_database_code               4515226
_publcif_datablock.id            {b4d5f211-5b87-4243-a044-46b5e31922aa}
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.791
_shelx_estimated_absorpt_t_max   0.869
_shelxl_version_number           2014-3
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu Cu 0.50811(2) 0.22023(2) 0.55922(3) 0.04219(11) Uani 1 1 d . . .
Cl Cl 0.5000 0.21307(6) 0.7500 0.0488(2) Uani 1 2 d S T P
N1 N 0.50133(14) 0.11161(14) 0.5457(2) 0.0454(5) Uani 1 1 d . . .
H1A H 0.460(2) 0.0944(18) 0.552(2) 0.055 Uiso 1 1 d . U .
H1B H 0.4957(19) 0.1001(18) 0.481(3) 0.055 Uiso 1 1 d . U .
N2 N 0.63011(13) 0.19996(13) 0.60303(16) 0.0408(5) Uani 1 1 d . . .
N3 N 0.51778(16) 0.32814(15) 0.5676(2) 0.0533(6) Uani 1 1 d . . .
H3A H 0.532(2) 0.342(2) 0.519(3) 0.064 Uiso 1 1 d . U .
H3B H 0.555(2) 0.3473(19) 0.627(3) 0.064 Uiso 1 1 d . U .
N4 N 0.38804(14) 0.24362(15) 0.47455(17) 0.0479(5) Uani 1 1 d . . .
C1 C 0.68962(17) 0.24711(18) 0.6065(2) 0.0505(6) Uani 1 1 d . . .
H1 H 0.6757 0.2959 0.5901 0.061 Uiso 1 1 calc R U .
C2 C 0.7699(2) 0.2257(2) 0.6334(3) 0.0640(9) Uani 1 1 d . . .
H2 H 0.8100 0.2594 0.6351 0.077 Uiso 1 1 calc R U .
C3 C 0.7904(2) 0.1536(2) 0.6579(3) 0.0747(10) Uani 1 1 d . . .
H3 H 0.8448 0.1379 0.6770 0.090 Uiso 1 1 calc R U .
C4 C 0.7295(2) 0.1046(2) 0.6539(3) 0.0679(9) Uani 1 1 d . . .
H4 H 0.7420 0.0555 0.6694 0.082 Uiso 1 1 calc R U .
C5 C 0.65001(16) 0.12978(16) 0.6266(2) 0.0465(6) Uani 1 1 d . . .
C6 C 0.58011(17) 0.08128(16) 0.6223(2) 0.0501(6) Uani 1 1 d . . .
H6A H 0.5882 0.0324 0.6011 0.060 Uiso 1 1 calc R U .
H6B H 0.5786 0.0784 0.6916 0.060 Uiso 1 1 calc R U .
C7 C 0.32805(18) 0.1975(2) 0.4145(2) 0.0597(8) Uani 1 1 d . . .
H7 H 0.3416 0.1493 0.4075 0.072 Uiso 1 1 calc R U .
C8 C 0.2469(2) 0.2204(3) 0.3632(3) 0.0716(11) Uani 1 1 d . . .
H8 H 0.2060 0.1876 0.3227 0.086 Uiso 1 1 calc R U .
C9 C 0.2271(2) 0.2913(3) 0.3723(3) 0.0763(12) Uani 1 1 d . . .
H9 H 0.1724 0.3071 0.3390 0.092 Uiso 1 1 calc R U .
C10 C 0.2877(2) 0.3392(2) 0.4306(3) 0.0713(10) Uani 1 1 d . . .
H10 H 0.2755 0.3881 0.4358 0.086 Uiso 1 1 calc R U .
C11 C 0.36860(18) 0.3128(2) 0.4822(2) 0.0551(7) Uani 1 1 d . . .
C12 C 0.4379(2) 0.35966(19) 0.5549(3) 0.0679(9) Uani 1 1 d . . .
H12A H 0.4329 0.4086 0.5260 0.082 Uiso 1 1 calc R U .
H12B H 0.4346 0.3630 0.6232 0.082 Uiso 1 1 calc R U .
Cr Cr 0.5000 0.11652(3) 0.2500 0.04134(15) Uani 1 2 d S T P
O1 O 0.35104(15) -0.02722(13) 0.0500(2) 0.0696(7) Uani 1 1 d . . .
O2 O 0.26742(15) 0.04950(18) 0.1516(3) 0.0928(10) Uani 1 1 d . . .
O3 O 0.46033(11) 0.04269(11) 0.13739(16) 0.0478(4) Uani 1 1 d . . .
O4 O 0.38486(12) 0.10932(12) 0.23884(17) 0.0533(5) Uani 1 1 d . . .
O5 O 0.52417(13) 0.19780(11) 0.35241(14) 0.0489(4) Uani 1 1 d . . .
O6 O 0.52035(17) 0.31882(13) 0.35698(19) 0.0701(6) Uani 1 1 d . . .
C13 C 0.33969(18) 0.06267(17) 0.1713(3) 0.0535(7) Uani 1 1 d . . .
C14 C 0.38527(17) 0.02125(15) 0.1130(2) 0.0469(6) Uani 1 1 d . . .
C15 C 0.51279(16) 0.26107(16) 0.3100(2) 0.0451(6) Uani 1 1 d . . .
O1W O 0.6393(2) 0.43319(19) 0.7247(3) 0.1069(11) Uani 1 1 d D . .
H1W H 0.682(3) 0.443(3) 0.702(5) 0.160 Uiso 1 1 d D U .
H2W H 0.607(3) 0.476(2) 0.714(5) 0.160 Uiso 1 1 d D U .
O2W O 1.0081(4) 0.0355(3) 0.6413(7) 0.259(4) Uani 1 1 d . . .
O3W O 0.8424(4) -0.0003(5) 0.5757(6) 0.260(5) Uani 1 1 d D . .
H5W H 0.872(8) 0.009(9) 0.532(10) 0.389 Uiso 1 1 d D U .
H6W H 0.786(4) -0.007(8) 0.518(8) 0.389 Uiso 1 1 d D U .
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'
Cr Cr 0.3209 0.6236 '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'
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
N3 Cu N1 177.04(11) . .
N3 Cu N4 82.37(11) . .
N1 Cu N4 98.53(10) . .
N3 Cu N2 96.30(10) . .
N1 Cu N2 82.03(10) . .
N4 Cu N2 163.38(9) . .
N3 Cu Cl 91.63(9) . .
N1 Cu Cl 91.06(8) . .
N4 Cu Cl 97.10(7) . .
N2 Cu Cl 99.50(6) . .
Cu Cl Cu 174.43(5) 2_656 .
C6 N1 Cu 107.71(17) . .
C6 N1 H1A 113(2) . .
Cu N1 H1A 113(2) . .
C6 N1 H1B 109(2) . .
Cu N1 H1B 108(2) . .
H1A N1 H1B 106(3) . .
C5 N2 C1 119.0(2) . .
C5 N2 Cu 113.13(17) . .
C1 N2 Cu 127.8(2) . .
C12 N3 Cu 109.3(2) . .
C12 N3 H3A 112(2) . .
Cu N3 H3A 107(2) . .
C12 N3 H3B 106(2) . .
Cu N3 H3B 117(2) . .
H3A N3 H3B 105(3) . .
C11 N4 C7 118.9(3) . .
C11 N4 Cu 113.67(19) . .
C7 N4 Cu 127.4(2) . .
N2 C1 C2 122.1(3) . .
N2 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C1 C2 C3 118.9(3) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C2 C3 C4 119.3(3) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 118.8(3) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
N2 C5 C4 121.8(3) . .
N2 C5 C6 115.4(2) . .
C4 C5 C6 122.8(3) . .
N1 C6 C5 109.0(2) . .
N1 C6 H6A 109.9 . .
C5 C6 H6A 109.9 . .
N1 C6 H6B 109.9 . .
C5 C6 H6B 109.9 . .
H6A C6 H6B 108.3 . .
N4 C7 C8 121.4(4) . .
N4 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C9 C8 C7 119.4(3) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 119.8(3) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
C9 C10 C11 118.3(4) . .
C9 C10 H10 120.8 . .
C11 C10 H10 120.8 . .
N4 C11 C10 122.1(3) . .
N4 C11 C12 115.7(3) . .
C10 C11 C12 122.2(3) . .
N3 C12 C11 109.8(3) . .
N3 C12 H12A 109.7 . .
C11 C12 H12A 109.7 . .
N3 C12 H12B 109.7 . .
C11 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
O3 Cr O3 93.13(12) . 2_655
O3 Cr O4 92.47(8) . 2_655
O3 Cr O4 82.24(8) 2_655 2_655
O3 Cr O4 82.24(8) . .
O3 Cr O4 92.47(8) 2_655 .
O4 Cr O4 172.34(13) 2_655 .
O3 Cr O5 171.68(8) . .
O3 Cr O5 92.55(8) 2_655 .
O4 Cr O5 94.32(9) 2_655 .
O4 Cr O5 91.45(9) . .
O3 Cr O5 92.55(8) . 2_655
O3 Cr O5 171.68(8) 2_655 2_655
O4 Cr O5 91.45(9) 2_655 2_655
O4 Cr O5 94.31(9) . 2_655
O5 Cr O5 82.48(11) . 2_655
C14 O3 Cr 114.70(17) . .
C13 O4 Cr 114.78(17) . .
C15 O5 Cr 113.87(16) . .
O2 C13 O4 125.8(3) . .
O2 C13 C14 120.2(3) . .
O4 C13 C14 114.0(2) . .
O1 C14 O3 124.7(3) . .
O1 C14 C13 121.2(3) . .
O3 C14 C13 114.1(2) . .
O6 C15 O5 125.3(3) . .
O6 C15 C15 119.83(19) . 2_655
O5 C15 C15 114.83(15) . 2_655
H1W O1W H2W 107(4) . .
H5W O3W H6W 97(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu N3 1.982(3) .
Cu N1 1.996(3) .
Cu N4 2.008(2) .
Cu N2 2.017(2) .
Cu Cl 2.7002(3) .
Cl Cu 2.7002(3) 2_656
N1 C6 1.474(4) .
N1 H1A 0.83(3) .
N1 H1B 0.89(4) .
N2 C5 1.337(4) .
N2 C1 1.343(3) .
N3 C12 1.463(4) .
N3 H3A 0.85(4) .
N3 H3B 0.89(4) .
N4 C11 1.327(4) .
N4 C7 1.346(4) .
C1 C2 1.366(4) .
C1 H1 0.9300 .
C2 C3 1.375(5) .
C2 H2 0.9300 .
C3 C4 1.381(5) .
C3 H3 0.9300 .
C4 C5 1.374(4) .
C4 H4 0.9300 .
C5 C6 1.499(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.380(5) .
C7 H7 0.9300 .
C8 C9 1.364(6) .
C8 H8 0.9300 .
C9 C10 1.366(6) .
C9 H9 0.9300 .
C10 C11 1.397(4) .
C10 H10 0.9300 .
C11 C12 1.499(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
Cr O3 1.9654(19) .
Cr O3 1.9654(19) 2_655
Cr O4 1.9738(19) 2_655
Cr O4 1.9739(19) .
Cr O5 1.978(2) .
Cr O5 1.978(2) 2_655
O1 C14 1.220(4) .
O2 C13 1.213(4) .
O3 C14 1.287(3) .
O4 C13 1.279(4) .
O5 C15 1.277(4) .
O6 C15 1.219(4) .
C13 C14 1.544(4) .
C15 C15 1.534(5) 2_655
O1W H1W 0.946(19) .
O1W H2W 0.947(19) .
O3W H5W 0.96(2) .
O3W H6W 1.00(2) .
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
N1 H1A O1 0.83(3) 2.27(3) 3.084(3) 168(3) 6_556
N1 H1B O3 0.89(4) 2.32(4) 3.134(3) 152(3) 2_655
N3 H3A O6 0.85(4) 2.21(4) 2.934(4) 144(3) .
N3 H3B O1W 0.89(4) 2.21(4) 3.043(4) 155(3) .
C8 H8 O1W 0.93 2.61 3.497(6) 159.2 8_455
C12 H12A O3W 0.97 2.58 3.141(7) 116.8 3_455
O1W H1W O2 0.946(19) 1.89(2) 2.835(4) 173(6) 8_556
O1W H2W O2W 0.947(19) 1.95(3) 2.834(7) 154(6) 3_455
O1W H2W O3W 0.947(19) 2.72(6) 2.912(11) 92(4) 4_656
O3W H6W O1 1.00(2) 2.24(6) 3.178(8) 155(12) 2_655
O3W H6W O2 1.00(2) 2.38(12) 3.091(9) 128(11) 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C5 N2 C1 C2 0.0(4) .
Cu N2 C1 C2 -177.1(2) .
N2 C1 C2 C3 -0.1(5) .
C1 C2 C3 C4 0.5(6) .
C2 C3 C4 C5 -0.8(6) .
C1 N2 C5 C4 -0.3(4) .
Cu N2 C5 C4 177.2(3) .
C1 N2 C5 C6 179.1(3) .
Cu N2 C5 C6 -3.4(3) .
C3 C4 C5 N2 0.7(5) .
C3 C4 C5 C6 -178.7(3) .
Cu N1 C6 C5 -38.0(3) .
N2 C5 C6 N1 27.8(3) .
C4 C5 C6 N1 -152.8(3) .
C11 N4 C7 C8 -1.6(4) .
Cu N4 C7 C8 177.6(2) .
N4 C7 C8 C9 0.8(5) .
C7 C8 C9 C10 1.0(5) .
C8 C9 C10 C11 -2.0(5) .
C7 N4 C11 C10 0.5(4) .
Cu N4 C11 C10 -178.8(2) .
C7 N4 C11 C12 177.0(3) .
Cu N4 C11 C12 -2.2(3) .
C9 C10 C11 N4 1.3(5) .
C9 C10 C11 C12 -175.0(3) .
Cu N3 C12 C11 -32.6(3) .
N4 C11 C12 N3 23.2(4) .
C10 C11 C12 N3 -160.2(3) .
Cr O4 C13 O2 -179.9(3) .
Cr O4 C13 C14 0.4(3) .
Cr O3 C14 O1 -175.3(3) .
Cr O3 C14 C13 4.7(3) .
O2 C13 C14 O1 -3.1(5) .
O4 C13 C14 O1 176.6(3) .
O2 C13 C14 O3 176.8(3) .
O4 C13 C14 O3 -3.5(4) .
Cr O5 C15 O6 176.7(2) .
Cr O5 C15 C15 -2.9(3) 2_655
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{b4d5f211-5b87-4243-a044-46b5e31922aa} y y y
