Aqua(glycinato)(3,4,7,8-tetramethyl-1,10-phenanthroline)copper(II) Nitrate
Alvarez-Larena, A.; Briansó-Penalva, J. L.; Piniella, J. F.; Moreno-Esparza, R.; Ruiz-Ramírez, L.; Ferrer-Sueta, G.; Acta Crystallographica Section C 51 (1995) 852–854; doi:10.1107/S0108270194013041

data_2003489
_publ_section_title
;
 Aqua(glycinato)(3,4,7,8-tetramethyl-1,10-phenanthroline)copper(II)
 Nitrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              852
_journal_page_last               854
_journal_paper_doi               10.1107/S0108270194013041
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety
;
[Cu 2+ (H2 O) (C2 H4 N O2 1-) (C16 H16 N2)] (N O3 1-)
;
_chemical_formula_structural
;
Cu (H2 O) (C2 H4 N O2) (C16 H16 N2) (N O3)
;
_chemical_formula_sum            'C18 H22 Cu N4 O6'
_chemical_formula_weight         453.94
_chemical_name_systematic
;[(Aqua)(glicinato)(3,4,7,8-tetramethyl-1,10-phenanthroline) copper(II)]
 nitrate.
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.18(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.842(3)
_cell_length_b                   5.489(1)
_cell_length_c                   20.045(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.00
_cell_measurement_theta_min      10.32
_cell_volume                     1894.6(5)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'PC-ORTEP (Schmid & Brueggemann, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(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     0.71069
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3053
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.9215
_exptl_absorpt_correction_type
;
empirical (North, Philips & Mathews, 1968)
;
_exptl_absorpt_process_details
;
 Empirical absorption correction performed as described in (North, Philips
 and Mathews, 1968).
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       prism
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.253
_refine_ls_goodness_of_fit_obs   1.245
_refine_ls_hydrogen_treatment    'refU for H atoms bonded to C'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2955
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.253
_refine_ls_restrained_S_obs      1.245
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_obs          0.0406
_refine_ls_shift/esd_max         0.141
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0038P)^2^ + 3.2038P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0973
_refine_ls_wR_factor_obs         0.0918
_reflns_number_observed          2688
_reflns_number_total             2955
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1125.cif
_cod_data_source_block           ctfa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (29
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (50 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003489