Bis[bis(methoxycarbimido)aminato]copper(II) 1-methylpyrrolidin-2-one disolvate
Chippindale, Ann M.; Bilbé, Edward J.; Hibble, Simon J.; Acta Crystallographica Section C 65 (2009) m485–m487; doi:10.1107/S0108270109048252

data_2017440
_publ_section_title
;
 Bis[bis(methoxycarbimido)aminato]copper(II) 1-methylpyrrolidin-2-one
 disolvate
;
_journal_coeditor_code           GG3219
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m485
_journal_page_last               m487
_journal_paper_doi               10.1107/S0108270109048252
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C4 H8 N3 O2)2], 2C5 H9 N O'
_chemical_formula_moiety         'C8 H16 Cu N6 O4, 2(C5 H9 N O)'
_chemical_formula_sum            'C18 H34 Cu N8 O6'
_chemical_formula_weight         522.08
_chemical_name_systematic
;
Bis[bis(methoxycarbimido)aminato]copper(II)--1-methylpyrrolidin-2-one (1/2)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 102.833(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.52863(18)
_cell_length_b                   11.5650(3)
_cell_length_c                   14.0547(3)
_cell_measurement_reflns_used    8090
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      32.89
_cell_measurement_theta_min      2.30
_cell_volume                     1193.16(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'Xcalibur (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8090
_diffrn_reflns_theta_full        27.952
_diffrn_reflns_theta_max         32.885
_diffrn_reflns_theta_min         2.304
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0400
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3097
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.0006146
_refine_ls_shift/su_mean         0.0561230
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
13.1 -5.57 11.7
Prince, E. (1982). <i>Mathematical Techniques in Crystallography and
Materials Science</i>. New York: Springer-Verlag.
Watkin, D. J. (1994). <i>Acta Cryst.</i> A<b>50</b>, 411--437.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0253
_refine_ls_wR_factor_gt          0.0248
_refine_ls_wR_factor_ref         0.0245
_reflns_number_gt                3244
_reflns_number_total             3880
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3219.cif
_cod_data_source_block           I
_cod_original_cell_volume        1193.15(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017440
_cod_database_fobs_code          2017440