Cu(II) and Mn(II) coordination complexes constructed by C linked bispyrazoles: Effect of anions and hydrogen bonding on the self assembly process
El-Massaoudi, Mohamed; Radi, Smaail; Mabkhot, Yahia N.; Al-Showiman, Salim S.; Ghabbour, Hazem A.; Ferbinteanu, Marilena; Adarsh, N.N.; Garcia, Yann; Inorganica Chimica Acta 482 (2018) 411–419; doi:10.1016/j.ica.2018.06.041

data_1563962
_publ_section_title
;
 Cu(II) and Mn(II) coordination complexes constructed by C linked
 bispyrazoles: Effect of anions and hydrogen bonding on the self assembly
 process
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              411
_journal_page_last               419
_journal_paper_doi               10.1016/j.ica.2018.06.041
_journal_volume                  482
_journal_year                    2018
_chemical_formula_sum            'C20 H25 Cl2 Mn N9'
_chemical_formula_weight         517.33
_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   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                87.488(3)
_cell_angle_beta                 86.829(2)
_cell_angle_gamma                78.249(2)
_cell_formula_units_Z            4
_cell_length_a                   11.8621(7)
_cell_length_b                   14.3826(9)
_cell_length_c                   15.3271(10)
_cell_measurement_reflns_used    8994
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      2.037
_cell_volume                     2554.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'MERCURY 3.1'
_computing_publication_material  'ORTEP 3v.2'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1350
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            66001
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.037
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.751
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.557
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.187
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         8994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1668P)^2^+12.5199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2763
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5206
_reflns_number_total             8994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            2_FINAL_R1.cif
_cod_data_source_block           2
_cod_database_code               1563962
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.680
_shelx_estimated_absorpt_t_max   0.872