A metal-organic framework with rod secondary building unit based on the Boerdijk-Coxeter helix.
Xiao, Qiong; Wu, Yuan; Li, Mian; O'Keeffe, Michael; Li, Dan; Chemical communications (Cambridge, England) 52 (2016) 11543–11546; doi:10.1039/c6cc04912e

data_7124834
_publ_section_title
;
 A metal-organic framework with rod secondary building unit based on the
 Boerdijk-Coxeter helix.
;
_journal_issue                   77
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11543
_journal_page_last               11546
_journal_paper_doi               10.1039/c6cc04912e
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C13 H12 Cd N2 O2'
_chemical_formula_sum            'C13 H12 Cd N2 O2'
_chemical_formula_weight         340.65
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1lsspv
_audit_creation_date             2016-08-03
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-08-03 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   24.0290(5)
_cell_length_b                   24.0290(5)
_cell_length_c                   10.5501(3)
_cell_measurement_reflns_used    2906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.7633
_cell_measurement_theta_min      3.6759
_cell_volume                     6091.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
  1 omega  -57.00   35.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3052   77.0000   60.0000 92

  2 omega   21.00   49.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3052 -125.0000 -150.0000 28

  3 omega   28.00  114.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563 -111.0000  -30.0000 86

  4 omega   37.00   63.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  -30.0000  150.0000 26

  5 omega   47.00   73.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  -15.0000 -150.0000 26

  6 omega  107.00  166.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  -15.0000 -150.0000 59

  7 omega   28.00   66.00   1.0000   72.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  -30.0000  -30.0000 38
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6144
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.917
_diffrn_reflns_theta_min         3.679
_exptl_absorpt_coefficient_mu    11.460
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_preparation
'Crystals of ROD-1 were pumped to remove crystalline solvent molecules under vacuum line at 373 K and then tested for N2 adsorption at specified temperatures. After above mentioned examination, the crystal was selected to mount for single crystallography diffraction.'
_exptl_crystal_recrystallization_method MeOH
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+13.6416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2599
_reflns_number_total             2973
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc04912e2.cif
_cod_data_source_block           120707b
_cod_original_cell_volume        6091.5(3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7124834
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C)
;
_shelx_res_checksum              32151
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'