Monitoring fragmentation and oligomerization of a di-μ-methoxo bridged copper(ii) complex: structure, mass spectrometry, magnetism and DFT studies.
Shi, Xing-Xing; Chen, Qiu-Jie; Chen, Xue-Li; Zhang, Yuexing; Kurmoo, Mohamedally; Zeng, Ming-Hua; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13094–13100; doi:10.1039/c9dt02890k

data_7700778
_publ_section_title
;
 Monitoring fragmentation and oligomerization of a di-\m-methoxo bridged
 copper(ii) complex: structure, mass spectrometry, magnetism and DFT
 studies.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13094
_journal_page_last               13100
_journal_paper_doi               10.1039/c9dt02890k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C18 H18 Cl2 Cu2 N4 O2'
_chemical_formula_sum            'C18 H18 Cl2 Cu2 N4 O2'
_chemical_formula_weight         520.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-05 deposited with the CCDC.    2019-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                65.742(8)
_cell_angle_beta                 77.911(9)
_cell_angle_gamma                84.205(8)
_cell_formula_units_Z            1
_cell_length_a                   5.921(3)
_cell_length_b                   8.783(5)
_cell_length_c                   10.143(6)
_cell_measurement_reflns_used    2290
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.514
_cell_measurement_theta_min      2.4945
_cell_volume                     470.2(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5911
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.030
_diffrn_reflns_theta_min         2.241
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.569
_exptl_absorpt_correction_T_max  0.7832
_exptl_absorpt_correction_T_min  0.1832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             262
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2035
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.1373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1752
_reflns_number_total             2035
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02890k2.cif
_cod_data_source_block           Cu2-296K
_cod_depositor_comments
'Adding full bibliography for 7700777--7700778.cif.'
_cod_database_code               7700778
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.183
_shelx_estimated_absorpt_t_max   0.783
_shelx_res_checksum              93412