Crystal structure of dimethanol-bis(1,3-bis(3,5-dimethylpyrazol-1- yl)-propan-2-olato)dicopper(II) dibromide, [Cu~2~(C~13~H~19~N~4~O) ~2~(CH~3~OH)~2~]Br~2~
Zhang, G.-F.; Dou, Y.-L.; She, J.-B.; Yin, M.-H.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 181–182; doi:

data_8101953
_publ_section_title
;
Crystal structure of dimethanol-bis(1,3-bis(3,5-dimethylpyrazol-1-
yl)-propan-2-olato)dicopper(II) dibromide, [Cu~2~(C~13~H~19~N~4~O)
~2~(CH~3~OH)~2~]Br~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              181
_journal_page_last               182
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'C28 H46 Br2 Cu2 N8 O4'
_chemical_formula_weight         845.63
_chemical_name_systematic
;
dimethanol-bis(1,3-bis(3,5-dimethylpyrazol-1-yl)propan-2-olato)-
dicopper(II) dibromide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.914(4)
_cell_length_b                   16.368(5)
_cell_length_c                   18.237(6)
_cell_measurement_reflns_used    3654
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.825
_cell_measurement_theta_min      2.234
_cell_volume                     3556(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.1233
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16708
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    3.486
_exptl_absorpt_correction_T_max  0.6054
_exptl_absorpt_correction_T_min  0.2746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.670
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.132
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0864P)^2^+9.0257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1846
_reflns_number_gt                2024
_reflns_number_total             3138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1756.cff
_cod_data_source_block           060225d
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               8101953