Aqua(1,10-phenanthroline)(<small>L</small>-prolinato)copper(II) nitrate monohydrate
Venkatraman, Ramaiyer; Zubkowski, Jeffrey D.; Valente, Edward J.; Acta Crystallographica Section C 55 (1999) 1241–1243; doi:10.1107/S0108270199005570

data_2008783
_publ_section_title
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 Aqua(1,10-phenanthroline)(<small>L</small>-prolinato)copper(II)
 nitrate monohydrate
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1241
_journal_page_last               1243
_journal_paper_doi               10.1107/S0108270199005570
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Cu (C5 H8 N O2) (C12 H8 N2) (H2 O)] N1 O3, H2 O1'
_chemical_formula_moiety         'C17 H18 Cu1 N3 O3 1+, N1 O3 1-, H2 O1'
_chemical_formula_sum            'C34 H40 Cu2 N8 O14'
_chemical_formula_weight         911.82
_chemical_name_systematic
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[Aquo(1,10-phenanthroline)(L-prolinato)copper(II)] nitrate hydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.05(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1732(17)
_cell_length_b                   21.285(6)
_cell_length_c                   12.280(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      11.5
_cell_volume                     1873.7(8)
_computing_cell_refinement       P3
_computing_data_collection       'P3 Software (Siemens, 1989)'
_computing_data_reduction        'XDISK in P3 Software'
_computing_molecular_graphics    'XP in P3 Software'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not applicable'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_measurement_method       '\w scans; 2.0\% width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.104
_diffrn_reflns_av_sigmaI/netI    0.0994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7388
_diffrn_reflns_theta_full        32.57
_diffrn_reflns_theta_max         32.57
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        -1.7(5)
_diffrn_standards_interval_count 197
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.22
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(XEMP in P3 Software; Siemens, 1989)'
_exptl_crystal_colour            'clear blue---violet'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.61
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.023(13)
_refine_ls_extinction_coef       0.0060(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.744
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6942
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.744
_refine_ls_R_factor_all          0.075
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0543P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                3380
_reflns_number_total             6942
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1195.cif
_cod_data_source_block           fr1195
_cod_depositor_comments
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 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0543P)^2^] 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^)+(0.0543P)^2^]
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'
_cod_database_code               2008783