Novel 3-D interpenetrated metal‒organometallic networks based on self-assembled Zn(ii)/Cu(ii) from 1,1′-ferrocenedicarboxylic acid and 4,4′-bipyridine
Ospina-Castro, María L.; Reiber, Andreas; Jorge, Gilberto; Ávila, Edward E.; Briceño, Alexander; CrystEngComm 19 (2017) 758–; doi:10.1039/C6CE02109C

data_7226764
_publ_section_title
;
 Novel 3-D interpenetrated metal--organometallic networks based on
 self-assembled Zn(ii)/Cu(ii) from 1,1&#x2032;-ferrocenedicarboxylic acid
 and 4,4&#x2032;-bipyridine
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              758
_journal_paper_doi               10.1039/C6CE02109C
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C22 H16 Fe N2 O4 Zn, H2 O'
_chemical_formula_sum            'C11 H9 Fe0.5 N O2.5 Zn0.5'
_chemical_formula_weight         255.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-06 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.7568(9)
_cell_length_b                   15.0687(10)
_cell_length_c                   11.1422(7)
_cell_measurement_reflns_used    6582
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.6191
_cell_measurement_theta_min      2.9301
_cell_volume                     1973.9(2)
_computing_cell_refinement
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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)
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_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
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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_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Superflip (Palatinus L., Chapuis G. (2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.6144
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13774
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         73.778
_diffrn_reflns_theta_min         4.936
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65705
_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            red
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.00023(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    hetero-mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1988
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0529P)^2^+0.3242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1765
_reflns_number_total             1988
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02109c2.cif
_cod_data_source_block           Zn_2901
_cod_depositor_comments
'Adding full bibliography for 7226764--7226765.cif.'
_cod_original_formula_sum        'C11 H9 Fe0.50 N O2.50 Zn0.50'
_cod_database_code               7226764
_publcif_datablock.id            {444121af-3233-440f-982f-c4a436da0e85}
_shelx_estimated_absorpt_t_min   0.371
_shelx_estimated_absorpt_t_max   0.699
_shelxl_version_number           2013-3
_shelx_res_checksum              55988