Bromidobis[3-(1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)propionamide-κ<i>O</i>]copper(II) bromide methanol monosolvate
Wagner, Thomas; Hrib, Cristian G.; Lorenz, Volker; Edelmann, Frank T.; Gilje, John W.; Acta Crystallographica Section E 68 (2012) m1253–m1254; doi:10.1107/S1600536812038111

data_2236562
_publ_section_title
;
 Bromidobis[3-(1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)propionamide-\k<i>O</i>]copper(II)
 bromide methanol monosolvate
;
_journal_coeditor_code           QK2039
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1253
_journal_page_last               m1254
_journal_paper_doi               10.1107/S1600536812038111
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu Br (C6 H9 N3 O)2] Br, C H4 O'
_chemical_formula_moiety         'C12 H18 Br Cu N6 O2 +, Br -, C H4 O'
_chemical_formula_sum            'C13 H22 Br2 Cu N6 O3'
_chemical_formula_weight         533.73
_chemical_name_systematic
;
Bromidobis[3-(1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)propionamide-
\k<i>O</i>]copper(II) bromide methanol monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.821(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5075(4)
_cell_length_b                   12.6951(4)
_cell_length_c                   15.1551(7)
_cell_measurement_reflns_used    30970
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      1.99
_cell_volume                     1971.19(14)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22729
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    5.186
_exptl_absorpt_correction_T_max  0.139
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.702
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         5320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+1.2084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                4728
_reflns_number_total             5320
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qk2039.cif
_cod_data_source_block           I
_cod_original_cell_volume        1971.19(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236562
_cod_database_fobs_code          2236562