Aqua(5,6-dimethyl-1,10-phenanthroline-<i>N</i>,<i>N</i>')(malonato-<i>O</i>,<i>O</i>')copper(II) hydrate
Gasque, Laura; Moreno-Esparza, Rafael; Mollins, Elies; Briansó-Penalva, José Luis; Ruiz-Ramírez, Lena; Medina-Dickinson, Gerardo; Acta Crystallographica Section C 55 (1999) 158–160; doi:10.1107/S0108270198009937

data_2008145
_publ_section_title
;Aqua(5,6-dimethyl-1,10-phenanthroline-<i>N</i>,<i>N</i>')(malonato-<i>O</i>,<i>O</i>')copper(II)
 hydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              158
_journal_page_last               160
_journal_paper_doi               10.1107/S0108270198009937
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu (C3 H2 O4) (C14 H12 N2) (H2 O)], H2 O'
_chemical_formula_moiety         '(C17 H16 Cu N2 O5), (H2 O)'
_chemical_formula_sum            'C34 H36 Cu2 N4 O12'
_chemical_formula_weight         409.85
_chemical_name_systematic
; (MALONATE)(AQUA)(5,6-DIMETHYL-1,10'PHENANTHROLINE)
  COPPER (II) HYDRATE
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 120.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.772(5)
_cell_length_b                   10.165(2)
_cell_length_c                   15.362(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      11.5
_cell_volume                     3326.8(15)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  'CIFTAB in SHELXS97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.475
_diffrn_measured_fraction_theta_max 0.475
_diffrn_measurement_device_type  '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  0.015
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5208
_diffrn_reflns_theta_full        30.41
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.35
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan (North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          .43
_exptl_crystal_size_mid          .37
_exptl_crystal_size_min          .33
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5033
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0560P)^2^+1.6531P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                3946
_reflns_number_total             5033
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1113.cif
_cod_data_source_block           fr1113
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0560P)^2^+1.6531P] 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^)+(0.0560P)^2^+1.6531P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3326.8(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008145