An unusual porous cationic metal-organic framework based on a tetranuclear hydroxyl-copper(ii) cluster for fast and highly efficient dichromate trapping through a single-crystal to single-crystal process.
Lv, Xiu-Xiu; Shi, Lu-Lu; Li, Ke; Li, Bao-Long; Li, Hai-Yan; Chemical communications (Cambridge, England) 53 (2017) 1860–1863; doi:10.1039/c6cc09676j

data_7119435
_publ_section_title
;
 An unusual porous cationic metal-organic framework based on a
 tetranuclear hydroxyl-copper(ii) cluster for fast and highly efficient
 dichromate trapping through a single-crystal to single-crystal process.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1860
_journal_page_last               1863
_journal_paper_doi               10.1039/c6cc09676j
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         'C22 H21 Cu2 N6 O5, Br'
_chemical_formula_sum            'C22 H21 Br Cu2 N6 O5'
_chemical_formula_weight         656.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-11
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-11-29 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.231(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6552(2)
_cell_length_b                   17.1958(5)
_cell_length_c                   20.8804(6)
_cell_measurement_reflns_used    5533
_cell_measurement_temperature    223.01(10)
_cell_measurement_theta_max      30.1330
_cell_measurement_theta_min      3.1740
_cell_volume                     3457.30(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      223.01(10)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -16.00   63.00   1.0000   22.1100
omega____ theta____ kappa____ phi______ frames
    -       13.6514   57.0000  -60.0000 79

  2 omega   22.00   86.00   1.0000   22.1100
omega____ theta____ kappa____ phi______ frames
    -       13.6514   37.0000  150.0000 64

  3 omega   35.00   76.00   1.0000   22.1100
omega____ theta____ kappa____ phi______ frames
    -       13.6514 -178.0000  -90.0000 41

  4 omega  -49.00  -23.00   1.0000   22.1100
omega____ theta____ kappa____ phi______ frames
    -      -14.4327  -37.0000    0.0000 26

  5 omega -104.00  -79.00   1.0000   22.1100
omega____ theta____ kappa____ phi______ frames
    -      -14.4327 -178.0000  -60.0000 25

  6 omega  -80.00  -31.00   1.0000   22.1100
omega____ theta____ kappa____ phi______ frames
    -      -14.4327  -37.0000  -60.0000 49
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0093148000
_diffrn_orient_matrix_UB_12      -0.0284736000
_diffrn_orient_matrix_UB_13      0.0238762000
_diffrn_orient_matrix_UB_21      -0.0726799000
_diffrn_orient_matrix_UB_22      0.0066680000
_diffrn_orient_matrix_UB_23      -0.0031255000
_diffrn_orient_matrix_UB_31      -0.0075031000
_diffrn_orient_matrix_UB_32      -0.0290719000
_diffrn_orient_matrix_UB_33      -0.0241112000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20439
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.986
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.295
_refine_diff_density_min         -2.933
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6095
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0660
_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/[\s^2^(Fo^2^)+(0.1150P)^2^+19.3958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2029
_refine_ls_wR_factor_ref         0.2118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4864
_reflns_number_total             6095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc09676j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7119434--7119435.cif.'
_cod_original_cell_volume        3457.31(16)
_cod_database_code               7119435
_chemical_oxdiff_formula         'C H O N'
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 H5-O5
 0.85 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C10(H10A,H10B), C14(H14A,H14B), C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5A), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C16(H16),
  C17(H17), C19(H19), C20(H20)
;
_shelx_fab_checksum              45924
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'