A one-dimensional coordination polymer with a capped [Cu~4~O~4~] cubane core assembled from 2-(hydroxymethyl)pyridine
Lv, Hong-Mei; Wang, Su-Na; Li, Da-Cheng; Dou, Jian-Min; Acta Crystallographica Section C 70 (2014) –; doi:10.1107/S2053229614016581

data_2019650
_publ_section_title
;
 A one-dimensional coordination polymer with a capped [Cu~4~O~4~] cubane
 core assembled from 2-(hydroxymethyl)pyridine
;
_journal_coeditor_code           BG3179
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614016581
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Cu4 (C6 H6 N O)4 (C2 H3 O2)2 (C2 N3)2] , C2 H3 N'
_chemical_formula_moiety         'C32 H30 Cu4 N10 O8, C2 H3 N'
_chemical_formula_sum            'C34 H33 Cu4 N11 O8'
_chemical_formula_weight         977.87
_chemical_name_systematic
'<i>catena</i>-Poly[[[di-\m~2~-acetato-1:2\k^2^<i>O</i>:<i>O</i>';3:4\k^2^<i>O</i>:<i>O</i>'-tetrakis[\m~3~-(pyridin-2-yl)methanolato-\k^2^<i>N</i>:<i>O</i>]-1:2:4\k^4^<i>N</i>,<i>O</i>:<i>O</i>:<i>O</i>;2:3:4\k^4^<i>N</i>,<i>O</i>:<i>O</i>:<i>O</i>;1:2:3\k^4^<i>O</i>:<i>O</i>:<i>N</i>,<i>O</i>;1:3:4\k^4^<i>O</i>:<i>O</i>:<i>N</i>,<i>O</i>-tetracopper(II)]-di-\m~2~-diacetamidato-1:4'\k^2^<i>N</i>^1^:<i>N</i>^5^;3:2'\k^2^<i>N</i>^1^:<i>N</i>^5^] acetonitrile monosolvate]'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.437(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3160(10)
_cell_length_b                   19.7793(19)
_cell_length_c                   10.6749(11)
_cell_measurement_reflns_used    5178
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.027
_cell_measurement_theta_min      2.401
_cell_volume                     1915.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12122
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_T_max  0.6487
_exptl_absorpt_correction_T_min  0.4300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.607
_refine_ls_abs_structure_details 'Flack (1983), with 3893 Friedel pairs'
_refine_ls_abs_structure_Flack   0.020(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8708
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.2828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                7116
_reflns_number_total             8708
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            bg3179sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2019650
_cod_database_fobs_code          2019650