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_7244009
_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         'C38 H30 Cu Fe N2 O4'
_chemical_formula_sum            'C38 H30 Cu Fe N2 O4'
_chemical_formula_weight         698.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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                77.694(3)
_cell_angle_beta                 78.073(3)
_cell_angle_gamma                79.980(3)
_cell_formula_units_Z            2
_cell_length_a                   10.7394(4)
_cell_length_b                   12.0118(5)
_cell_length_c                   12.6687(3)
_cell_measurement_reflns_used    39757
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.7060
_cell_measurement_theta_min      3.6248
_cell_volume                     1547.74(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.6144
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -96.00  -45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  126.0000 -120.0000 51

  2 omega  -37.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031   38.0000  -60.0000 73

  3 omega -116.00  -16.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  -38.0000  150.0000 100

  4 omega -121.00  -80.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000 -126.0000 -120.0000 41

  5 omega  -96.00   -8.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  126.0000   30.0000 88

  6 omega  -10.00   16.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000   45.0000  -30.0000 26

  7 omega -124.00  -98.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000 -126.0000   30.0000 26

  8 omega   43.00  121.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333 -126.0000  -60.0000 78

  9 omega   86.00  178.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   30.0000  150.0000 92

 10 omega   64.00   96.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -95.0000  -30.0000 32

 11 omega   77.00  120.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333 -126.0000  120.0000 43

 12 omega   63.00   90.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -30.0000 -120.0000 27

 13 omega   35.00   84.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -30.0000  150.0000 49

 14 omega   34.00   93.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -45.0000   60.0000 59

 15 omega   30.00   67.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -30.0000  120.0000 37

 16 omega   99.00  163.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  126.0000   60.0000 64

 17 omega   71.00  139.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -77.0000   90.0000 68

 18 omega   34.00  138.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -61.0000  -30.0000 104

 19 omega   81.00  177.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   30.0000   60.0000 96

 20 omega -119.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  -77.0000   60.0000 112

 21 omega -119.00   -7.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  -77.0000  -90.0000 112

 22 omega -114.00  -11.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3031  -57.0000  -60.0000 103

 23 omega -134.00  -22.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -77.0000  -30.0000 112

 24 omega -134.00  -22.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -77.0000   30.0000 112

 25 omega -134.00  -22.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -77.0000  150.0000 112

 26 omega -134.00  -22.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -55.5000  -77.0000 -120.0000 112

 27 omega   77.00  178.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   61.0000   90.0000 101

 28 omega   74.00  178.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   77.0000   30.0000 104

 29 omega   73.00  178.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333   27.0000   24.0000 105

 30 omega   24.00  109.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      107.6333  -95.0000   30.0000 85
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1409329000
_diffrn_orient_matrix_UB_12      0.0567463000
_diffrn_orient_matrix_UB_13      0.0233011000
_diffrn_orient_matrix_UB_21      -0.0558510000
_diffrn_orient_matrix_UB_22      0.1171002000
_diffrn_orient_matrix_UB_23      0.0355345000
_diffrn_orient_matrix_UB_31      -0.0007177000
_diffrn_orient_matrix_UB_32      -0.0096290000
_diffrn_orient_matrix_UB_33      0.1148240000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            75556
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.697
_diffrn_reflns_theta_min         3.628
_exptl_absorpt_coefficient_mu    4.971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_recrystallization_method 'Hydrothermal Synthesis'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     384
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0324
_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^)+(0.0515P)^2^+0.8293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5385
_reflns_number_total             5597
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01204e2.cif
_cod_data_source_block           Compound_7
_cod_original_cell_volume        1547.73(10)
_cod_database_code               7244009
_publcif_datablock.id            {90f6a7f7-15ff-43a2-8cfd-c237460e589c}
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.436
_shelx_estimated_absorpt_t_max   0.692
_shelx_res_checksum              1099
_publcif_funding_html
;
;