Bis(2-chloro-6-fluorobenzoato)bis(nicotinamide)copper(II)
Hoang, N. N.; Valach, F.; Dunaj-Jurčo, M.; Acta Crystallographica Section C 51 (1995) 1095–1097; doi:10.1107/S0108270194013922

data_2003581
_publ_contact_author
;        Dr. F. Valach
         Department of Chemical Physics
         Faculty of Chemical Technology
         Slovak Technical University
         Radlinsk\'eho 9
         812 37 Bratislava
         SLOVAKIA
;
_publ_section_title
;
 Bis(2-chloro-6-fluorobenzoato)bis(nicotinamide)copper(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1095
_journal_page_last               1097
_journal_paper_doi               10.1107/S0108270194013922
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
;
_chemical_formula_moiety         'C26 H18 Cl2 Cu1 F2 N4 O6'
_chemical_formula_sum            'C26 H18 Cl2 Cu F2 N4 O6'
_chemical_formula_weight         654.90
_chemical_name_systematic
;
bis(2-chloro-6-flourobenzoato)di(nicotinamide)copper(II)
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_audit_creation_method           'edited by Norton Editor'
_cell_angle_alpha                90
_cell_angle_beta                 111.03(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.435(3)
_cell_length_b                   14.124(3)
_cell_length_c                   13.693(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      4
_cell_volume                     1342.2(7)
_computing_cell_refinement       'Syntex P2~1~ built-in software'
_computing_data_collection       'Syntex P2~1~ built-in software'
_computing_data_reduction        'XP21 (Pavel\<cik, 1987)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Syntex P2~1~ four-circle'
_diffrn_measurement_method       'profile analysis of \w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1834
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_type
;
empirical (Walker & Stuart, 1983)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_density_meas      1.63
_exptl_crystal_density_method    'flotation in CCl~4~/CH~3~Br'
_exptl_crystal_description       prism
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.7
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         1185
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1185
_reflns_number_total             1215
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            mu1108.cif
_cod_data_source_block           DK20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.001F^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^(F) + 0.001F^2^]'.

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_original_formula_sum        'C26 H18 Cl2 Cu1 F2 N4 O6'
_cod_database_code               2003581