(5,6-Dimethyl-1,10-phenanthroline)(nitrato)(salicylaldehydato)copper(II)
Gasque, Laura; Moreno-Esparza, Rafael; Ruiz-Ramírez, Lena; Medina-Dickinson, Gerardo; Acta Crystallographica Section C 55 (1999) 1063–1065; doi:10.1107/S0108270199001018

data_2008667
_publ_section_title
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 (5,6-Dimethyl-1,10-phenanthroline)(nitrato)(salicylaldehydato)copper(II)
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1063
_journal_page_last               1065
_journal_paper_doi               10.1107/S0108270199001018
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu(C7 H5 O2)(N O3)(C14 H12 N2)]'
_chemical_formula_moiety
;
[Cu 2+ (N O3)- (C7 H5 O2)- (C14 H12 N2)]
;
_chemical_formula_sum            'C21 H17 Cu N3 O5'
_chemical_formula_weight         454.92
_chemical_name_systematic
;
(5,6-Dimethyl-1,10-phenanthroline-N,N')(nitrato-O)(salicylaldehydato-O,O)
copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5730(10)
_cell_length_b                   10.1900(10)
_cell_length_c                   19.213(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1874.2(3)
_computing_cell_refinement       SHELXTL/PC
_computing_data_collection       'SHELXTL/PC (Sheldrick, 1994)'
_computing_data_reduction        SHELXTL/PC
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  'CIFTAB in SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_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 scan'
_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  0.029
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5913
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.21
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.3604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.103
_refine_ls_wR_factor_ref         0.118
_reflns_number_gt                2996
_reflns_number_total             4536
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1120.cif
_cod_data_source_block           rm26
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.3604P] 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^)+(0.0547P)^2^+0.3604P] 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/n'
_cod_database_code               2008667