Bis(1-methylcytosinium) Tetrachlorocuprate(II)
Valle, G.; Ettorre, R.; Peruzzo, V.; Acta Crystallographica Section C 51 (1995) 2273–2275; doi:10.1107/S0108270195006937

data_2004168
_publ_section_title
;
 Bis(1-methylcytosinium) Tetrachlorocuprate(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2273
_journal_page_last               2275
_journal_paper_doi               10.1107/S0108270195006937
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C10 H16 Cl4 Cu N6 O2'
_chemical_formula_sum            'C10 H16 Cl4 Cu N6 O2'
_chemical_formula_weight         457.6
_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'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976); IntTabIV'
_cell_angle_alpha                90.
_cell_angle_beta                 109.6(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.811(2)
_cell_length_b                   7.771(1)
_cell_length_c                   18.098(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     1697.3(11)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution
'SHELX76 (Sheldrick, 1976); SHELXS86 (Sheldrick, 1986)'
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2118
_diffrn_reflns_theta_max         56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.94
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.79
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.78
_refine_diff_density_min         -2.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.13
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1537
_refine_ls_R_factor_obs          0.05
_refine_ls_shift/esd_max         0.511
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.002386F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1537
_reflns_number_total             2045
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            na1174.cif
_cod_data_source_block           na1174a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.002386F^2^]' 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)+0.002386F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1697.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004168