A Copper‒Nitromalonamide Complex
Simonsen, O.; la Cour, A.; Acta Crystallographica Section C 51 (1995) 2006–2008; doi:10.1107/S0108270195005270

data_2004032
_publ_section_title
;
 A Copper--Nitromalonamide Complex
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2006
_journal_page_last               2008
_journal_paper_doi               10.1107/S0108270195005270
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C6 H8 Cu1 N6 O8'
_chemical_formula_sum            'C6 H8 Cu N6 O8'
_chemical_formula_weight         355.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 113.85(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.922(1)
_cell_length_b                   12.297(1)
_cell_length_c                   6.922(1)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.14
_cell_measurement_theta_min      11.37
_cell_volume                     538.89(13)
_computing_cell_refinement       'CAD-4F Software'
_computing_data_collection       'CAD-4F Software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
Norrestam & Nielsen (1982) and
ADDREF SORTRF Xtal3.2 (Hall, Flack & Stewart, 1992)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) Xtal3.2; ATOMS2.2 (Dowty, 1991)
;
_computing_publication_material  Xtal3.2
_computing_structure_refinement  'CRYLSQ Xtal3.2'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    .013
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1564
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.06
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'blue green'
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_density_meas      2.16(1)
_exptl_crystal_density_method
;
flotation in a mixture of CH~3~I and CH~2~ClBr
;
_exptl_crystal_description       'prism (cut)'
_exptl_crystal_F_000             657.8
_exptl_crystal_size_max          0.39
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_exptl_crystal_size_min          0.16
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_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   7.287
_refine_ls_goodness_of_fit_obs   7.678
_refine_ls_hydrogen_treatment
;
Four H atoms located from \D\r map; only coordinates refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1416
_refine_ls_R_factor_all          .031
_refine_ls_R_factor_obs          .027
_refine_ls_shift/esd_max         .134
_refine_ls_shift/esd_mean        .007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .027
_refine_ls_wR_factor_obs         .027
_reflns_number_observed          1416
_reflns_number_total             1564
_reflns_observed_criterion       F>2.5\s(F)
_cod_data_source_file            mu1175.cif
_cod_data_source_block           simonsen
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        539.0(3)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C6 H8 Cu1 N6 O8'
_cod_database_code               2004032