Poly[[aquacopper(I)-μ-bromo]-μ-(5-methylpyrazine-2-carboxylato)-κ^3^<i>N</i>^4^:<i>O</i>,<i>N</i>^1^-[diaquacopper(II)]-μ-(5-methylpyrazine-2-carboxylato)-κ^3^<i>O</i>,<i>N</i>^1^:<i>N</i>^4^-[aquacopper(I)-μ-bromo]]
Näther, Christian; Wriedt, Mario; Jeß, Inke; Acta Crystallographica Section C 57 (2001) 1395–1397; doi:10.1107/S0108270101016250

data_2012385
_publ_section_title
Poly[[aquacopper(I)-\m-bromo]-\m-(5-methylpyrazine-2-carboxylato)-\k^3^<i>N</i>^4^:<i>O</i>,<i>N</i>^1^-[diaquacopper(II)]-\m-(5-methylpyrazine-2-carboxylato)-\k^3^<i>O</i>,<i>N</i>^1^:<i>N</i>^4^-[aquacopper(I)-\m-bromo]]
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1395
_journal_page_last               1397
_journal_paper_doi               10.1107/S0108270101016250
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu3 Br2 (C6 H5 N2 O2)2 (H2 O)4]'
_chemical_formula_moiety         'C12 H18 Br2 Cu3 N4 O8'
_chemical_formula_sum            'C12 H18 Br2 Cu3 N4 O8'
_chemical_formula_weight         696.74
_chemical_name_systematic
;Poly[[aquacopper(I)-\m-bromo]-\m-(5-methylpyrazine-2-carboxylato)-N^4^:O,N^1^-
[diaquacopper(II)]-\m-(5-methylpyrazine-2-carboxylato)-O,N^1^:N^4^-
[aquacopper(I)]-\m-bromo]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 113.069(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1796(18)
_cell_length_b                   23.238(3)
_cell_length_c                   6.5358(16)
_cell_measurement_reflns_used    114
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      10
_cell_volume                     1003.2(4)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'XP in SHELXTL (Bruker, 1998)'
_computing_publication_material  'CIFTAB in SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Philips PW-1100 four-circle'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0179
_diffrn_reflns_av_sigmaI/netI    .0358
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2741
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    7.182
_exptl_absorpt_correction_T_max  .390
_exptl_absorpt_correction_T_min  .341
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             678
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .05
_refine_diff_density_max         .536
_refine_diff_density_min         -.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          .0517
_refine_ls_R_factor_gt           .0260
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.5653P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0590
_refine_ls_wR_factor_ref         .0637
_reflns_number_gt                1866
_reflns_number_total             2420
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1122.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012385