Aqua(5,6-dimethyl-1,10-phenanthroline-<i>N</i>,<i>N</i>')(glycolato-<i>O</i>,<i>O</i>')copper(II) nitrate
Medina, Gerardo; Gasque, Laura; Bernès, Sylvain; Acta Crystallographica Section C 56 (2000) 766–768; doi:10.1107/S0108270100004777

data_2011089
_publ_section_title
;Aqua(5,6-dimethyl-1,10-phenanthroline-<i>N</i>,<i>N</i>')(glycolato-<i>O</i>,<i>O</i>')copper(II)
 nitrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              766
_journal_page_last               768
_journal_paper_doi               10.1107/S0108270100004777
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu(C2 H3 O3 )(C14 H12 N2 )(H2 O)]NO3 '
_chemical_formula_moiety         'C16 H17 Cu N2 O4 + , NO3 - '
_chemical_formula_sum            'C16 H17 Cu N3 O7'
_chemical_formula_weight         426.87
_chemical_name_systematic
;
Aqua(5,6-dimethyl-1,10-phenanthroline)(glycolato)copper(II) nitrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.225(8)
_cell_angle_beta                 105.450(12)
_cell_angle_gamma                103.760(9)
_cell_formula_units_Z            2
_cell_length_a                   7.0373(7)
_cell_length_b                   10.0928(11)
_cell_length_c                   13.1649(13)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      4.57
_cell_volume                     831.68(17)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS  (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL  (Sheldrick, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .985
_diffrn_measured_fraction_theta_max .985
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0191
_diffrn_reflns_av_sigmaI/netI    .0369
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4927
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        7.20
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  .762
_exptl_absorpt_correction_T_min  .614
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '24 psi scans with XSCANS (Fait, 1991)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             438
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         .378
_refine_diff_density_min         -.359
_refine_ls_extinction_coef       .0109(14)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          .0429
_refine_ls_R_factor_gt           .0339
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;calc w = 1/[\s^2^(Fo^2^)+(0.0419P)^2^+0.3303P] where
  P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0919
_reflns_number_gt                3406
_reflns_number_total             3969
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1111.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        831.68(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2011089
_cod_database_fobs_code          2011089