Crystal structure of dichlorido{2-methyl-2-[(pyridin-2-ylmethyl)amino]propan-1-ol-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}copper(II) from synchrotron data
Shin, Jong Won; Lee, Dong Won; Kim, Dae-Woong; Moon, Dohyun; Acta Crystallographica Section E 72 (2016) 1400–1403; doi:10.1107/S2056989016013773

data_2241831
_publ_section_title
;
 Crystal structure of
 dichlorido{2-methyl-2-[(pyridin-2-ylmethyl)amino]propan-1-ol-\k^3^<i>N</i>,<i>N</i>',<i>O</i>}copper(II)
 from synchrotron data
;
_journal_coeditor_code           ZL2674
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1400
_journal_page_last               1403
_journal_paper_doi               10.1107/S2056989016013773
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Cu Cl2 (C10 H16 N2 O)]'
_chemical_formula_moiety         'C10 H16 Cl2 Cu N2 O'
_chemical_formula_sum            'C10 H16 Cl2 Cu N2 O'
_chemical_formula_weight         314.69
_chemical_name_systematic
Dichlorido{2-methyl-2-[(pyridin-2-ylmethyl)amino]propan-1-ol-\k^3^<i>N</i>,<i>N</i>',<i>O</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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.13(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4470(17)
_cell_length_b                   9.895(2)
_cell_length_c                   15.254(3)
_cell_measurement_reflns_used    24265
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.679
_cell_measurement_theta_min      0.349
_cell_volume                     1265.1(4)
_computing_cell_refinement
;
<i>HKL3000sm</i> (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
<i>PAL BL2D-SMDC</i> (Shin <i>et al</i>., 2016)
;
_computing_data_reduction
;
<i>HKL3000sm</i> (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Putz & Brandenburg, 2014)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.610
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11018
_diffrn_reflns_theta_full        21.469
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.865
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(HKL3000 Scalepack; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       Block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.897
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         3674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.6535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                3556
_reflns_number_total             3674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2674sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1265.1(5)
_cod_database_code               2241831
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.887
_shelx_hkl_checksum              63892
_shelx_res_checksum              40274
_cod_database_fobs_code 2241831