Magnetic dimensionality and the crystal structure of two copper(ii) coordination polymers containing Cu<sub>6</sub> and Cu<sub>2</sub> building units.
Rad-Yousefnia, Negar; Shaabani, Behrouz; Korabik, Maria; Weselski, Marek; Zahedi, Mansoureh; Englert, Ulli; Bikas, Rahman; Szeliga, Daria; Otręba, Marta; Lis, Tadeusz; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11421–11432; doi:10.1039/c9dt01728c

data_7700336
_publ_section_title
;
 Magnetic dimensionality and the crystal structure of two copper(ii)
 coordination polymers containing Cu<sub>6</sub> and Cu<sub>2</sub>
 building units.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11421
_journal_page_last               11432
_journal_paper_doi               10.1039/c9dt01728c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C14 H24 Cu2 Fe N10 O2, H2 O'
_chemical_formula_sum            'C14 H26 Cu2 Fe N10 O3'
_chemical_formula_weight         565.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-04-13 deposited with the CCDC.    2019-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.125(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.895(8)
_cell_length_b                   9.354(7)
_cell_length_c                   11.045(9)
_cell_measurement_reflns_used    2275
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.98
_cell_volume                     1035.2(14)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 gonimeter with APEX CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5590
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.341
_diffrn_reflns_theta_min         2.979
_exptl_absorpt_coefficient_mu    2.767
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.956
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1114
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0636
_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^)+(0.1250P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.2010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                809
_reflns_number_total             1114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01728c2.cif
_cod_data_source_block           u16_03
_cod_depositor_comments
'Adding full bibliography for 7700336--7700337.cif.'
_cod_database_code               7700336
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.389
_shelx_estimated_absorpt_t_max   0.922
_shelx_res_checksum              3294