Building inorganic supramolecular architectures using principles adopted from the organic solid state
Daković, Marijana; Soldin, Željka; Kukovec, Boris-Marko; Kodrin, Ivan; Aakeröy, Christer B.; Baus, Nea; Rinkovec, Tamara; IUCrJ 5 (2018) –; doi:10.1107/S2052252517015494

data_1548117
_publ_section_title
;
 Building inorganic supramolecular architectures using principles adopted
 from the organic solid state
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252517015494
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C16 H12 Br2 Cd N4 O2'
_chemical_formula_weight         564.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2590(12)
_cell_length_b                   3.8670(2)
_cell_length_c                   24.2737(18)
_cell_measurement_reflns_used    1703
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.775
_cell_measurement_theta_min      4.492
_cell_volume                     1706.04(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur2 diffractometer with Sapphire 3 CCD detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7204
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.988
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_exptl_absorpt_coefficient_mu    5.982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.641
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1841
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0690
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_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^)+(0.1068P)^2^+14.3707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1446
_reflns_number_total             1841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lq5009.cif
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_cod_database_code               1548117
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              45395
_shelx_hkl_checksum              50492