<i>catena</i>-Poly[[tetra-μ-formato-κ^8^<i>O</i>:<i>O</i>'-dicopper(II)]-μ-hexamethylenetetramine-κ^2^<i>N</i>^1^:<i>N</i>^5^]
Cao, Jianfang; Huang, Ziping; Cao, Changnian; Cheng, Chunchun; Sun, Chunyan; Acta Crystallographica Section E 69 (2013) m690–; doi:10.1107/S160053681303184X

data_2238902
_publ_section_title
;
 <i>catena</i>-Poly[[tetra-\m-formato-\k^8^<i>O</i>:<i>O</i>'-dicopper(II)]-\m-hexamethylenetetramine-\k^2^<i>N</i>^1^:<i>N</i>^5^]
;
_journal_coeditor_code           NG5345
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m690
_journal_paper_doi               10.1107/S160053681303184X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu2 (C H O2)4 (C6 H12 N4)]'
_chemical_formula_moiety         'Cu2 (C H O2)4 (C6 H12 N4)'
_chemical_formula_sum            'C10 H16 Cu2 N4 O8'
_chemical_formula_weight         447.36
_chemical_name_systematic
<i>catena</i>-Poly[[tetra-\m-formato-\k^8^<i>O</i>:<i>O</i>'-dicopper(II)]-\m-hexamethylenetetramine-\k^2^<i>N</i>^1^:<i>N</i>^5^]
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           'form.cif (version 2.0)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1252(19)
_cell_length_b                   17.281(3)
_cell_length_c                   6.4777(9)
_cell_measurement_reflns_used    1680
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.36
_cell_volume                     1469.2(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      103(2)
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       '\w 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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5203
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.947
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_meas      2.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.714
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0488P)^2^+0.5436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                1345
_reflns_number_total             1550
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ng5345.cif
_cod_data_source_block           I
_cod_original_cell_volume        1469.3(4)
_cod_database_code               2238902