<i>catena</i>-Poly[[chlorido(1,10-phenanthroline)copper(II)]-μ-{2-[(1<i>S</i>,3<i>S</i>)-3-acetyl-2,2-dimethylcyclobutyl]acetato}]
Ma, Shi-ying; Li, Yan-fei; Acta Crystallographica Section E 67 (2011) m1789–; doi:10.1107/S1600536811048586

data_2232709
_publ_section_title
;
 <i>catena</i>-Poly[[chlorido(1,10-phenanthroline)copper(II)]-\m-{2-[(1<i>S</i>,3<i>S</i>)-3-acetyl-2,2-dimethylcyclobutyl]acetato}]
;
_journal_coeditor_code           HB6482
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1789
_journal_paper_doi               10.1107/S1600536811048586
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C10 H15 O3) Cl (C12 H8 N2)]'
_chemical_formula_moiety         'C22 H23 Cl Cu N2 O3 '
_chemical_formula_sum            'C22 H23 Cl Cu N2 O3'
_chemical_formula_weight         462.41
_chemical_name_systematic
;
<i>catena</i>-Poly[[chlorido(1,10-phenanthroline)copper(II)]-\m-
{2-[(1<i>S</i>,3<i>S</i>)-3-acetyl-2,2-dimethylcyclobutyl]acetato}]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.2080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6143(11)
_cell_length_b                   14.4920(12)
_cell_length_c                   9.8419(8)
_cell_measurement_reflns_used    3334
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.52
_cell_volume                     2063.1(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10533
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  0.8294
_exptl_absorpt_correction_T_min  0.7933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+1.5378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                2924
_reflns_number_total             3647
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6482.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232709
_cod_database_fobs_code          2232709