<i>trans</i>-Diaquabis(4-hydroxybenzoato-<i>O</i>)bis(nicotinamide-<i>N</i>)copper(II)
Hökelek, Tuncer; Budak, Kıvanç; S̨endi̇l, Kıvılcım; Necefoğlu, Hacali; Acta Crystallographica Section C 54 (1998) 347–348; doi:10.1107/S0108270197013978

data_2007044
_publ_section_title
<i>trans</i>-Diaquabis(4-hydroxybenzoato-<i>O</i>)bis(nicotinamide-<i>N</i>)copper(II)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              347
_journal_page_last               348
_journal_paper_doi               10.1107/S0108270197013978
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C26 H26 N4 O10 Cu'
_chemical_formula_sum            'C26 H26 Cu N4 O10'
_chemical_formula_weight         618.058
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 101.453(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4376(10)
_cell_length_b                   9.8396(9)
_cell_length_c                   12.5356(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1382.7(2)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3096
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.4845
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.21
_refine_ls_hydrogen_treatment    'H-atoms refined isotropically'
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2340
_refine_ls_R_factor_obs          .056
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/{[\s^2^(I) + (0.04F^2^)^2^]^1/2^(2F)^-1^}^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .044
_reflns_number_observed          2340
_reflns_number_total             2777
_reflns_observed_criterion       F>0
_cod_data_source_file            ab1498.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/{[\s^2^(I) +
(0.04F^2^)^2^]^1/2^(2F)^-1^}^2^' 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^(I) + (0.04F^2^)^2^]^1/2^(2F)^-1^}^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H26 N4 O10 Cu'
_cod_database_code               2007044