A Novel Structure of (<small>L</small>-Aspartato)(1,10-phenanthroline)copper(II) Hydrate
Baggio, R. F.; Calvo, R.; Brondino, C.; Garland, M. T.; Atria, A. M.; Spodine, E.; Acta Crystallographica Section C 51 (1995) 382–385; doi:10.1107/S0108270194009297

data_2003262
_publ_section_title
;
 A Novel Structure of
 (<small>L</small>-Aspartato)(1,10-phenanthroline)copper(II) Hydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              382
_journal_page_last               385
_journal_paper_doi               10.1107/S0108270194009297
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C16 H13 Cu1 N3 O4,3.5(H2 O1)'
_chemical_formula_sum            'C16 H20 Cu N3 O7'
_chemical_formula_weight         436.9
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 92.14(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.497(3)
_cell_length_b                   9.902(3)
_cell_length_c                   21.030(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     1768.2(9)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2552
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       'irregular block'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.42
_refine_ls_goodness_of_fit_obs   1.12
_refine_ls_number_parameters     496
_refine_ls_number_reflns         2168
_refine_ls_R_factor_obs          0.0322
_refine_ls_shift/esd_max         0.024
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0424
_reflns_number_observed          2168
_reflns_number_total             2476
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            hu1069.cif
_cod_data_source_block           hu1069_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.001F^2^]'
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^(F) +
0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C16 H20 Cu1 N3 O7'
_cod_database_code               2003262