Crystal structure of dichloridobis(methyl isonicotinate-κ<i>N</i>)copper(II)
Ahadi, Elaheh; Hosseini-Monfared, Hassan; Mayer, Peter; Acta Crystallographica Section E 71 (2015) m112–m113; doi:10.1107/S205698901500729X

data_2240597
_publ_section_title
;
 Crystal structure of dichloridobis(methyl
 isonicotinate-\k<i>N</i>)copper(II)
;
_journal_coeditor_code           CQ2014
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m112
_journal_page_last               m113
_journal_paper_doi               10.1107/S205698901500729X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu Cl2 (C7 H7 N1 O2)2]'
_chemical_formula_moiety         'C14 H14 Cl2 Cu N2 O4'
_chemical_formula_sum            'C14 H14 Cl2 Cu N2 O4'
_chemical_formula_weight         408.71
_chemical_name_systematic
;
Dichloridobis(methyl isonicotinate-\k<i>N</i>)copper(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 94.036(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7792(4)
_cell_length_b                   29.891(4)
_cell_length_c                   7.0139(8)
_cell_measurement_reflns_used    1293
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.3153
_cell_measurement_theta_min      4.4753
_cell_volume                     790.35(16)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2011)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4265
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         4.484
_exptl_absorpt_coefficient_mu    1.740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2011)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       rod
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.692
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.6044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                1404
_reflns_number_total             1617
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cq2014sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        790.36(16)
_cod_database_code               2240597
_shelx_estimated_absorpt_t_min   0.477
_shelx_estimated_absorpt_t_max   0.934
_shelx_hkl_checksum              2559
_shelx_res_checksum              91352
_shelxl_version_number           2.014
_cod_database_fobs_code 2240597