Self-assembly and supramolecular isomerism in 1D metal–organometallic networks based on transition-metal assemblies from 1,1′-ferrocene-dicarboxylic acid and ancillary nitrogen heterocycle ligands
Ospina-Castro, María L.; Ávila, Edward E.; Briceño, Alexander; Reiber, Andreas; Pacheco-Londoño, Leonardo C.; Galan-Freyle, Nataly J.; CrystEngComm 23 (2021) 8198–8208; doi:10.1039/D1CE01204E

data_7244005
_publ_section_title
;
 Self-assembly and supramolecular isomerism in 1D metal--organometallic
 networks based on transition-metal assemblies from
 1,1&#x2032;-ferrocene-dicarboxylic acid and ancillary nitrogen
 heterocycle ligands
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8198
_journal_page_last               8208
_journal_paper_doi               10.1039/D1CE01204E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C24 H20 Cd Fe N2 O4, 0.5(H2 O1)'
_chemical_formula_sum            'C24 H21 Cd Fe N2 O4.5'
_chemical_formula_weight         577.68
_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_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-06 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 92.684(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.9086(3)
_cell_length_b                   16.8542(8)
_cell_length_c                   21.1889(12)
_cell_measurement_reflns_used    13554
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.5070
_cell_measurement_theta_min      4.1330
_cell_volume                     2107.78(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    '<i>DIAMOND</i> Brandenburg (2007)'
_computing_publication_material
'PLATON (Spek, 2003) and publCIF (Westrip, 2010)'
_computing_structure_refinement
;
SHELXL-2018/3 (Sheldrick, 2018), SHELXLE (Hubschle, Sheldrick & Dittrich,
 2011)
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_computing_structure_solution
'<i>Superflip</i> (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.6144
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9874
_diffrn_measurement_details
;
  1 omega  -67.00   30.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.0015   57.0000  -90.0000 97

  2 omega -114.00  -13.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.0015  -57.0000  -60.0000 101

  3 omega  -45.00    7.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      -61.5000   30.0000 -150.0000 52

  4 omega   30.00   82.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -30.0000  -30.0000 52

  5 omega   39.00   85.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -30.0000  150.0000 46

  6 omega   30.00   90.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -30.0000  -90.0000 60

  7 omega   34.00  100.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -61.0000  120.0000 66

  8 omega   92.00  177.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   45.0000  -90.0000 85

  9 omega   49.00  137.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -77.0000  -30.0000 88

 10 omega -114.00  -10.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.0015  -57.0000   30.0000 104

 11 omega -114.00  -10.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.0015  -57.0000  150.0000 104

 12 omega -136.00  -31.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -61.0000 -120.0000 105

 13 omega   74.00  178.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   77.0000   60.0000 104

 14 omega   77.00  178.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   30.0000  150.0000 101

 15 omega   77.00  178.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   30.0000    0.0000 101

 16 omega  -74.00   39.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.0015   77.0000   60.0000 113

 17 omega -119.00   -6.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.0015  -77.0000  150.0000 113

 18 omega   74.00  178.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   77.0000 -150.0000 104

 19 omega   77.00  125.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   61.0000  -60.0000 48

 20 omega   29.00  141.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -77.0000 -150.0000 112

 21 omega  -32.00   -7.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.2515  -77.0000  -90.0000 25

 22 omega   72.00   98.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -80.0000  -91.7289 26

 23 omega   87.00  113.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850  -80.0000 -149.9869 26

 24 omega -119.00   -7.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.2515  -77.0000   30.0000 112

 25 omega -119.00   -7.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.2515  -77.0000 -120.0000 112

 26 omega  -50.00   36.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.2515   38.0000    0.0000 86

 27 omega  -74.00   38.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -      -40.2515   77.0000 -180.0000 112

 28 omega    7.00  119.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -       40.2515   77.0000  -30.0000 112

 29 omega   14.00  116.00   1.0000    3.3300
omega____ theta____ kappa____ phi______ frames
    -       40.2515   38.0000 -180.0000 102

 30 omega   77.00  178.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   61.0000   30.0000 101

 31 omega   80.00  138.00   1.0000   13.3300
omega____ theta____ kappa____ phi______ frames
    -      107.6850   45.0000 -180.0000 58

;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.2317252000
_diffrn_orient_matrix_UB_12      0.0387837000
_diffrn_orient_matrix_UB_13      -0.0158668000
_diffrn_orient_matrix_UB_21      -0.0629860000
_diffrn_orient_matrix_UB_22      -0.0091279000
_diffrn_orient_matrix_UB_23      0.0693206000
_diffrn_orient_matrix_UB_31      0.1027120000
_diffrn_orient_matrix_UB_32      0.0822771000
_diffrn_orient_matrix_UB_33      0.0152511000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29826
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         74.0290
_diffrn_reflns_theta_min         3.3520
_exptl_absorpt_coefficient_mu    13.923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent brown'
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_recrystallization_method 'Hydrothermal Synthesis'
_exptl_crystal_size_max          0.1400
_exptl_crystal_size_mid          0.0600
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4239
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0365P)^2^+3.8047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3885
_reflns_number_total             4239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01204e2.cif
_cod_data_source_block           Compound-4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H21 Cd Fe N2 O4.50'
_cod_database_code               7244005
_publcif_datablock.id            {5ce8b609-87b7-493b-85f4-0b6a8b37469f}
_shelx_shelxl_version_number     2018/3
_cell_oxdiff_length_a            5.9048(3)
_cell_oxdiff_length_b            16.8521(8)
_cell_oxdiff_length_c            21.2045(8)
_cell_oxdiff_angle_alpha         90.053(4)
_cell_oxdiff_angle_beta          92.646(4)
_cell_oxdiff_angle_gamma         90.090(5)
_cell_oxdiff_volume              2107.78(18)
_cell_oxdiff_measurement_reflns_used 13554
_shelx_estimated_absorpt_t_min   0.246
_shelx_estimated_absorpt_t_max   0.489
_shelx_res_checksum              41763
_publcif_funding_html
;
;