Diaquabis(5-methoxycarbonyl-3,6-dimethylpyrazine-2-carboxylato-<i>N</i>^1^,<i>O</i>)copper(II)
Yi Wang; Helen Stoeckli-Evans; Acta Crystallographica Section C 54 (1998) 306–308; doi:10.1107/S0108270197015643

data_2007112
_publ_section_title
Diaquabis(5-methoxycarbonyl-3,6-dimethylpyrazine-2-carboxylato-<i>N</i>^1^,<i>O</i>)copper(II)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              306
_journal_page_last               308
_journal_paper_doi               10.1107/S0108270197015643
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C9 H9 N2 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C18 H22 Cu N4 O10'
_chemical_formula_sum            'C18 H22 Cu N4 O10'
_chemical_formula_weight         517.94
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 103.640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9070(10)
_cell_length_b                   10.042(2)
_cell_length_c                   11.927(2)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      14.0
_cell_volume                     1036.7(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1995)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1996)'
_computing_molecular_graphics    'PLATON/PLUTON (Spek, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Stoe AED2 four-circle'
_diffrn_measurement_method       \w/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1356
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale green/blue'
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    none
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.304
_refine_ls_extinction_coef       0.0010(11)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.144
_refine_ls_goodness_of_fit_obs   1.131
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.101
_refine_ls_R_factor_obs          .045
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0382P)^2^+1.6057P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.116
_refine_ls_wR_factor_obs         .089
_reflns_number_observed          893
_reflns_number_total             1356
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1367.cif
_cod_data_source_block           cul1mee
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0382P)^2^+1.6057P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0382P)^2^+1.6057P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007112
_cod_database_fobs_code          2007112