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_1563961
_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            'C27 H36 B2 Cu F8 N12'
_chemical_formula_weight         765.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 112.206(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2102(5)
_cell_length_b                   23.6845(8)
_cell_length_c                   13.2715(9)
_cell_measurement_reflns_used    8132
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.999
_cell_volume                     3553.4(4)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28559
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.999
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.695
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       plate
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0777
_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^)+(0.1632P)^2^+0.1767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.2691
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4794
_reflns_number_total             8132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1_FINAL.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1563961
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.874
_shelx_estimated_absorpt_t_max   0.874
_shelx_res_checksum              34429
_shelx_hkl_checksum              49844