Aqua(1,10-phenanthroline)(<small>L</small>-serinato)copper(II) Nitrate
Moreno-Esparza, R.; Molins, E.; Briansó-Penalva, J. L.; Ruiz-Ramírez, L.; Redón, R.; Acta Crystallographica Section C 51 (1995) 1505–1508; doi:10.1107/S0108270195002010

data_2003825
_publ_section_title
;
 Aqua(1,10-phenanthroline)(<small>L</small>-serinato)copper(II) Nitrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1505
_journal_page_last               1508
_journal_paper_doi               10.1107/S0108270195002010
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety
;
[Cu 2+(H2 O)(C3 H6 N O3 1-)(C12 H8 N2)](N O3 1-)
;
_chemical_formula_structural
;
[Cu (H2 O)(C3 H6 N O3 )(C12 H8 N2)](N O3 )
;
_chemical_formula_sum            'C15 H16 Cu N4 O7'
_chemical_formula_weight         427.86
_chemical_name_systematic
;
[(Aqua)(L-serinato)(1,10-phenantroline) copper(II)] nitrate.
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                97.46(1)
_cell_angle_beta                 106.79(1)
_cell_angle_gamma                108.76(1)
_cell_formula_units_Z            2
_cell_length_a                   7.624(2)
_cell_length_b                   10.027(2)
_cell_length_c                   12.001(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.402
_cell_measurement_theta_min      11.470
_cell_volume                     806.2(3)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
;
PC-ORTEP (Schmid & Bruggemann, 1990a) and PC-PLUTO
(Schmid & Bruggemann, 1990b)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5087
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9318
_exptl_absorpt_correction_type   'empirical via \y scans using 9 reflections'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.810
_refine_ls_abs_structure_details 'Flack (1983); \c = 0.06(2)'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment    'refU: Hbonded to C'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         5087
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.080
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_obs          0.0383
_refine_ls_shift/esd_max         0.495
_refine_ls_shift/esd_mean        0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0560P)^2^ + 0.7766P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1070
_refine_ls_wR_factor_obs         0.1018
_reflns_number_observed          4355
_reflns_number_total             5087
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1141.cif
_cod_data_source_block           rm01
_cod_database_code               2003825