The crystal structure of aqua-bis(6-chloropicolinato-κ2 N,O)copper(II), C12H8Cl2N2O5Cu
Zhang, Zhongyu; Tong, Mingqiong; Liu, Yanling; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 971–972; doi:10.1515/ncrs-2021-0171

data_8104638
_publ_section_title
;
 The crystal structure of aqua-bis(6-chloropicolinato-\k2 N,O)copper(II),
 C12H8Cl2N2O5Cu
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              971
_journal_page_last               972
_journal_paper_doi               10.1515/ncrs-2021-0171
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C12 H8 Cl2 Cu N2 O5'
_chemical_formula_sum            'C12 H8 Cl2 Cu N2 O5'
_chemical_formula_weight         394.64
_chemical_name_systematic
;
6-chloropyridine-2-carboxylic acid Copper (II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                86.701(6)
_cell_angle_beta                 84.830(5)
_cell_angle_gamma                77.353(5)
_cell_formula_units_Z            2
_cell_length_a                   6.800(2)
_cell_length_b                   9.086(3)
_cell_length_c                   11.363(4)
_cell_measurement_reflns_used    2929
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.30
_cell_volume                     681.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4692
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.107
_diffrn_reflns_theta_min         1.801
_exptl_absorpt_coefficient_mu    2.019
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_description       Block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 1462 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Crystallogr. B69 (2013) 249-259).
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2998
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0300P)^2^+0.3726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2704
_reflns_number_total             2998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0171_suppl.cif
_cod_data_source_block           exp_1115
_cod_database_code               8104638
_shelx_res_checksum              68047