A new packing variant of <i>catena</i>-poly[[aquachlorocopper(II)]-μ-pyrazine-2-carboxylato-<i>O</i>,<i>N</i>:<i>N</i>']
Nordell, Karen J.; Kass, Dana S.; Smith, Mark D.; Acta Crystallographica Section C 57 (2001) 1376–1377; doi:10.1107/S0108270101014639

data_2012374
_publ_section_title
;A new packing variant of
 <i>catena</i>-poly[[aquachlorocopper(II)]-\m-pyrazine-2-carboxylato-<i>O</i>,<i>N</i>:<i>N</i>']
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1376
_journal_page_last               1377
_journal_paper_doi               10.1107/S0108270101014639
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu Cl (C5 H3 N2 O2) (H2 O)]'
_chemical_formula_moiety         'C5 H5 Cl Cu N2 O3'
_chemical_formula_sum            'C5 H5 Cl Cu N2 O3'
_chemical_formula_weight         240.10
_chemical_name_systematic
;
catena-Poly[[aquachlorocopper(II)]-\m-pyrazine-2-carboxylato-O,N^1^:N^4^]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 105.534(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8435(17)
_cell_length_b                   6.2038(6)
_cell_length_c                   13.4129(12)
_cell_measurement_reflns_used    3228
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      3.15
_cell_volume                     1510.7(2)
_computing_cell_refinement       'SAINT+ NT (Bruker, 1999)'
_computing_data_collection       'SMART NT (Bruker, 1999)'
_computing_data_reduction        'SAINT+ NT'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_av_sigmaI/netI    .028
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4831
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        <1
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.207
_exptl_absorpt_correction_T_max  .599
_exptl_absorpt_correction_T_min  .449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            'blue green'
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             952
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .16
_refine_diff_density_max         .42
_refine_diff_density_min         -.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1547
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          .029
_refine_ls_R_factor_gt           .025
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0358P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .062
_refine_ls_wR_factor_ref         .063
_reflns_number_gt                1323
_reflns_number_total             1547
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1345.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012374
_cod_database_fobs_code          2012374