Bis(methyl 3-pyridyl-κ<i>N</i>^1^-carbamate)bis(propionato-κ<i>O</i>)copper(II)‒Water (4/1)
Koman, Marian; Melník, Milan; Glowiak, Tadeus; Acta Crystallographica Section C 54 (1998) 1604–1605; doi:10.1107/S0108270198006313

data_2007783
_publ_section_title
;Bis(methyl
 3-pyridyl-\k<i>N</i>^1^-carbamate)bis(propionato-\k<i>O</i>)copper(II)--Water
 (4/1)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1604
_journal_page_last               1605
_journal_paper_doi               10.1107/S0108270198006313
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C3 H5 O2)2 (C7 H8 N2 O2)2], 0.25H2 O1'
_chemical_formula_moiety         'C20 H26 Cu1 N4 O8, 0.25(H2 O)'
_chemical_formula_sum            'C20 H26.5 Cu N4 O8.25'
_chemical_formula_weight         518.5
_chemical_name_common            Cu(prop)~2~(mpc)~2~.1/4H~2~O
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.674(3)
_cell_length_b                   20.674(3)
_cell_length_c                   5.8040(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.9
_cell_measurement_theta_min      4.5
_cell_volume                     2480.7(7)
_computing_cell_refinement       'Syntex P2~1~ software'
_computing_data_collection       'Syntex P2~1~ software'
_computing_data_reduction        'XP21 (Palel\<c\'ik, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_av_sigmaI/netI    0.2170
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2996
_diffrn_reflns_theta_max         80.30
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        15
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.648
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      1.40
_exptl_crystal_density_method    'flotation in C~6~H~6~/CHBr~3~'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             1078
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.789
_refine_ls_goodness_of_fit_obs   0.921
_refine_ls_hydrogen_treatment    'H atoms: riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_restrained_S_obs      0.921
_refine_ls_R_factor_all          0.094
_refine_ls_R_factor_obs          0.043
_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^)+(0.0802P)^2^+2.2069P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.165
_refine_ls_wR_factor_obs         0.117
_reflns_number_observed          1508
_reflns_number_total             2640
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bm1193.cif
_cod_data_source_block           jon04
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0802P)^2^+2.2069P] 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^)+(0.0802P)^2^+2.2069P] 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 42/n'
_cod_original_formula_sum        'C20 H26.50 Cu1 N4 O8.25'
_cod_database_code               2007783