Crystal structure of <i>catena</i>-poly[[(μ-6-{[bis(pyridin-2-ylmethyl)amino]methyl}pyridine-2-carboxylato)copper(II)] perchlorate acetonitrile monosolvate]
Cioncoloni, Giacomo; Wilson, Claire; Roger, Isolda; Symes, Mark D.; Acta Crystallographica Section E 75 (2019) 789–793; doi:10.1107/S2056989019006285

data_2242937
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[(\m-6-{[bis(pyridin-2-ylmethyl)amino]methyl}pyridine-2-carboxylato)copper(II)]
 perchlorate acetonitrile monosolvate]
;
_journal_coeditor_code           ZL2754
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              789
_journal_page_last               793
_journal_paper_doi               10.1107/S2056989019006285
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cu (C19 H17 N4 O2)] Cl O4, C2 H3 N'
_chemical_formula_moiety         'C19 H17 Cu N4 O2 +, Cl O4 -, C2 H3 N'
_chemical_formula_sum            'C21 H20 Cl Cu N5 O6'
_chemical_formula_weight         537.41
_chemical_name_systematic
'<i>catena</i>-Poly[[(\m-6-{[bis(pyridin-2-ylmethyl)amino]methyl}pyridine-2-carboxylato)copper(II)] perchlorate acetonitrile monosolvate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.710(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.320(3)
_cell_length_b                   9.974(3)
_cell_length_c                   12.949(5)
_cell_measurement_reflns_used    5520
_cell_measurement_temperature    295
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.32
_cell_volume                     1133.2(7)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
APEX3 (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2015 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15681
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         2.321
_diffrn_source                   'microfocus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       lath
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.362
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     203
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0754P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                4168
_reflns_number_total             5631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2754sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1133.1(6)
_cod_database_code               2242937
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              53272
_shelx_res_checksum              23273
_cod_database_fobs_code 2242937