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_7244006
_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_sum            'C38 H32 Fe N2 O5 Zn'
_chemical_formula_weight         717.87
_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   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                105.694(4)
_cell_angle_beta                 92.706(5)
_cell_angle_gamma                93.349(5)
_cell_formula_units_Z            2
_cell_length_a                   10.2015(8)
_cell_length_b                   12.2977(6)
_cell_length_c                   13.0982(5)
_cell_measurement_reflns_used    11607
_cell_measurement_temperature    99.95(10)
_cell_measurement_theta_max      73.8660
_cell_measurement_theta_min      3.5097
_cell_volume                     1575.88(16)
_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
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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      99.95(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_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_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.031
_diffrn_reflns_theta_min         3.513
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        90.0
_diffrn_standards_interval_count 0.00
_diffrn_standards_number         0.0
_exptl_absorpt_coefficient_mu    5.025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48618
_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 brown'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_recrystallization_method 'Hydrothermal Synthesis'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0601P)^2^+1.0751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5988
_reflns_number_total             6238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01204e2.cif
_cod_data_source_block           Compound_6
_cod_original_cell_volume        1575.87(16)
_cod_database_code               7244006
_publcif_datablock.id            {cc7cfb27-8055-4542-be58-a3870a7a4923}
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              94061
_publcif_funding_html
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;