Bis(imidazo[1,2-<i>a</i>]pyridin-1-ium) tetrachloridocuprate(II) dihydrate
Mokaddem, Sonia; Boughzala, Habib; Acta Crystallographica Section E 73 (2017) 196–199; doi:10.1107/S2056989017000482

data_2242022
_publ_section_title
;
 Bis(imidazo[1,2-<i>a</i>]pyridin-1-ium) tetrachloridocuprate(II)
 dihydrate
;
_journal_coeditor_code           VN2122
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              196
_journal_page_last               199
_journal_paper_doi               10.1107/S2056989017000482
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '(C7 H7 N2)2 [Cu Cl4], 2H2 O'
_chemical_formula_moiety         '2(C7 H7 N2 +), Cl4 Cu 2-, 2(H2 O)'
_chemical_formula_sum            'C14 H18 Cl4 Cu N4 O2'
_chemical_formula_weight         479.66
_chemical_name_systematic
;
Bis(imidazo[1,2-<i>a</i>]pyridin-1-ium) tetrachloridocuprate(II) dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.48(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   9.793(2)
_cell_length_c                   17.339(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     1947.5(15)
_computing_cell_refinement
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_collection
;
CAD-4 EXPRESS (Enraf--Nonius, 1994)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled \w/2\t scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3358
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.987
_diffrn_reflns_theta_min         2.406
_diffrn_standards_decay_%        32
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       prism
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2127
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+3.2027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                1796
_reflns_number_total             2127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2122sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1947.7(15)
_cod_database_code               2242022
_shelx_hkl_checksum              43558
_shelx_res_checksum              73952
_cod_database_fobs_code 2242022