Aqua(4,7-diphenyl-1,10-phenanthroline)(salicylaldehydato)copper(II) nitrate monohydrate
Gasque, Laura; Moreno-Esparza, Rafael; Ruiz-Ramírez, Lena; Medina-Dickinson, Gerardo; Acta Crystallographica Section C 55 (1999) 1065–1067; doi:10.1107/S0108270199001572

data_2008668
_publ_section_title
;
 Aqua(4,7-diphenyl-1,10-phenanthroline)(salicylaldehydato)copper(II)
 nitrate monohydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1065
_journal_page_last               1067
_journal_paper_doi               10.1107/S0108270199001572
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu (C7 H5 O2) (C24 H16 N2) (H2 O)]N O3, H2 O'
_chemical_formula_moiety         '[Cu (C7 H5 O2) (C24 H16 N2) (H2 O)]N O3, H2 O'
_chemical_formula_sum            'C31 H25 Cu N3 O7'
_chemical_formula_weight         615.08
_chemical_name_systematic
;
Aqua(4,7-diphenyl-1,10-phenanthroline)(salicylaldehydato)copper(II)
nitrate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.930(10)
_cell_angle_beta                 72.210(10)
_cell_angle_gamma                74.020(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6700(10)
_cell_length_b                   11.7520(10)
_cell_length_c                   12.0990(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1388.4(2)
_computing_cell_refinement       SHELXTL/PC
_computing_data_collection       'SHELXTL/PC (Siemens, 1994)'
_computing_data_reduction        SHELXTL/PC
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  'CIFTAB in SHELX97'
_computing_structure_refinement  SHELX97
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4/PC'
_diffrn_measurement_method       \q/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  0.024
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5723
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         4867
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.078
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0734P)^2^+1.0087P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.127
_refine_ls_wR_factor_ref         0.144
_reflns_number_gt                3572
_reflns_number_total             4867
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1122.cif
_cod_data_source_block           FR1122
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0734P)^2^+1.0087P] 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^)+(0.0734P)^2^+1.0087P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C31 H23 Cu N2 O3, N O3, H2 O1'
_cod_database_code               2008668