Synthesis and structure of a copper(II) melamine complex, [Cu(C3H6N6)(μ-OCH3)(ONO2)(HOCH3)]2, with direct Cu–melamine coordination
Goodgame, David M. L.; Hussain, Izhar; White, Andrew J. P.; Williams, David J.; Journal of the Chemical Society, Dalton Transactions  (1999) 2899–; doi:10.1039/a905576b

data_7027688
_publ_section_title
;
 Synthesis and structure of a copper(II) melamine complex,
 [Cu(C3H6N6)(\m-OCH3)(ONO2)(HOCH3)]2, with direct Cu--melamine
 coordination
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2899
_journal_paper_doi               10.1039/a905576b
_journal_year                    1999
_chemical_formula_sum            'C10 H26 Cu2 N14 O10'
_chemical_formula_weight         629.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                89.938(3)
_cell_angle_beta                 81.778(5)
_cell_angle_gamma                70.111(5)
_cell_formula_units_Z            1
_cell_length_a                   7.8614(7)
_cell_length_b                   7.9384(5)
_cell_length_c                   10.4874(6)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      9.71
_cell_volume                     608.33(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2119
_diffrn_reflns_theta_max         62.99
_diffrn_reflns_theta_min         4.26
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.847
_exptl_absorpt_correction_T_max  0.5512
_exptl_absorpt_correction_T_min  0.3082
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       rhombs
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0123(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.120
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         1940
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.443
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_obs          0.0357
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.8361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1194
_refine_ls_wR_factor_obs         0.0918
_reflns_number_observed          1859
_reflns_number_total             1957
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            905576bsup1.cif
_cod_data_source_block           DMLG9803
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.8361P] 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^)+(0.0411P)^2^+0.8361P] 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        608.33(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C10 H26 N14 O10 Cu2'
_cod_database_code               7027688