Diaqua(6-bromopicolinato-κ^2^<i>N</i>,<i>O</i>)(nitrato-κ^2^<i>O</i>,<i>O</i>)copper(II)
Silva, Joana A.; Pereira Magalhães, Ana; Ramos Silva, Manuela; Sobral, Abílio J. F. N.; Pereira, Laura C. J.; Acta Crystallographica Section E 67 (2011) m160–; doi:10.1107/S160053681100064X

data_2228972
_publ_section_title
;
 Diaqua(6-bromopicolinato-\k^2^<i>N</i>,<i>O</i>)(nitrato-\k^2^<i>O</i>,<i>O</i>)copper(II)
;
_journal_coeditor_code           BT5450
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m160
_journal_paper_doi               10.1107/S160053681100064X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C6 H3 Br N O2) (N O3) (H2 O)2]'
_chemical_formula_moiety         'C6 H7 Br Cu N2 O7'
_chemical_formula_sum            'C6 H7 Br Cu N2 O7'
_chemical_formula_weight         362.59
_chemical_name_systematic
;
Diaqua(6-bromopicolinato-\k^2^<i>N</i>,<i>O</i>)(nitrato-
\k^2^<i>O</i>,<i>O</i>)copper(II)
;
_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            8
_cell_length_a                   9.0791(14)
_cell_length_b                   14.035(2)
_cell_length_c                   17.165(2)
_cell_measurement_reflns_used    6959
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.90
_cell_volume                     2187.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35919
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.43
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    5.677
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.191
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3263
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0722P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                1849
_reflns_number_total             3263
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5450.cif
_cod_data_source_block           I
_cod_original_cell_volume        2187.2(6)
_cod_database_code               2228972
_cod_database_fobs_code          2228972