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_7124832
_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
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1lssms
_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                   24.0666(7)
_cell_length_b                   24.0666(7)
_cell_length_c                   10.5856(11)
_cell_measurement_reflns_used    1438
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.1314
_cell_measurement_theta_min      3.6720
_cell_volume                     6131.2(7)
_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 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
  1 omega  -80.00   40.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0552   19.0000   30.0000 120

  2 omega  142.00  169.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  111.0000  -30.0000 27

  3 omega   50.00   80.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  -29.0000    6.0000 30

  4 omega   41.00  110.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563 -111.0000 -150.0000 69

  5 omega  100.00  138.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563  111.0000  -30.0000 38

  6 omega   83.00  152.00   1.0000  120.0000
omega____ theta____ kappa____ phi______ frames
    -      105.2563   77.0000   30.0000 69
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0014373000
_diffrn_orient_matrix_UB_12      -0.0639301000
_diffrn_orient_matrix_UB_13      0.0094771000
_diffrn_orient_matrix_UB_21      -0.0239921000
_diffrn_orient_matrix_UB_22      -0.0034263000
_diffrn_orient_matrix_UB_23      -0.1347376000
_diffrn_orient_matrix_UB_31      0.0594173000
_diffrn_orient_matrix_UB_32      -0.0029902000
_diffrn_orient_matrix_UB_33      -0.0539796000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4737
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        62.493
_diffrn_reflns_theta_max         62.493
_diffrn_reflns_theta_min         3.673
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16370
_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    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_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         1.817
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+122.4327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1727
_reflns_number_total             2336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc04912e2.cif
_cod_data_source_block           120706a
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7124832
_reflns_odcompleteness_completeness 98.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C)
;
_shelx_res_checksum              73619
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'