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_7700337
_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         'C4 H12 Cu3 N20 O'
_chemical_formula_sum            'C4 H12 Cu3 N20 O'
_chemical_formula_weight         546.96
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-04-13 deposited with the CCDC.    2019-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.20(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.549(3)
_cell_length_b                   12.643(5)
_cell_length_c                   16.071(6)
_cell_measurement_reflns_used    729
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.9
_cell_volume                     1714.7(11)
_computing_cell_refinement
'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_data_collection
'CrysAlis CCD; Oxford-Diffraction Poland, 2003'
_computing_data_reduction
'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Xcalibur, ccd camera Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_av_unetI/netI     0.2291
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7047
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.058
_diffrn_reflns_theta_min         2.902
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.737
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4053
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1947
_refine_ls_R_factor_gt           0.0965
_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^)+(0.0320P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.2024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1880
_reflns_number_total             4053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01728c2.cif
_cod_data_source_block           a154a
_cod_depositor_comments
'Adding full bibliography for 7700336--7700337.cif.'
_cod_database_code               7700337
_shelx_estimated_absorpt_t_min   0.623
_shelx_estimated_absorpt_t_max   0.780
_shelxl_version_number           2013-2
_shelx_res_checksum              50631