Poly[[bis(μ~2~-6-methylpyrazin-2-carboxylato-κ^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^)copper(II)] dihydrate]
Fan, Chuan-gang; Wei, Xin-Ting; Li, Linwei; Acta Crystallographica Section E 65 (2009) m1412–; doi:10.1107/S1600536809041440

data_2223770
_publ_section_title
;Poly[[bis(\m~2~-6-methylpyrazin-2-carboxylato-\k^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^)copper(II)]
 dihydrate]
;
_journal_coeditor_code           HB5123
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1412
_journal_paper_doi               10.1107/S1600536809041440
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C6 H5 N2 O2)2], 2H2 O'
_chemical_formula_moiety         'C12 H10 Cu N4 O4, 2(H2 O)'
_chemical_formula_sum            'C12 H14 Cu N4 O6'
_chemical_formula_weight         373.81
_chemical_name_systematic
;
Poly[[bis(\m~2~-6-methylpyrazin-2-carboxylato-
\k^3^<i>N</i>^1^,<i>O</i>:<i>N</i>^4^)copper(II)] dihydrate]
;
_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                 112.2770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3710(10)
_cell_length_b                   9.7901(11)
_cell_length_c                   10.3849(13)
_cell_measurement_reflns_used    1598
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.146
_cell_measurement_theta_min      2.62
_cell_volume                     787.55(16)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3821
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    1.422
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.473
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0987P)^2^+1.8186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                1094
_reflns_number_total             1388
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5123.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2223770
_cod_database_fobs_code          2223770