Crystal structure of catena-poly[(μ 2-hexamethylenetetramine-κ 2 N:N′)-tetrakis(μ 2-2,6-difluorobenzoato-κ 2 O:O′)dicopper(II)], C34H24Cu2F8N4O8
Hou-Qun, Yuan; You-Fa, Xiong; Wei, Xiao; Chun-Yan, Hu; Guang-Ming, Bao; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 823–825; doi:10.1515/ncrs-2017-0064

data_8106691
_publ_section_title
;
 Crystal structure of catena-poly[(\m 2-hexamethylenetetramine-\k 2
 N:N&#x2032;)-tetrakis(\m 2-2,6-difluorobenzoato-\k 2
 O:O&#x2032;)dicopper(II)], C34H24Cu2F8N4O8
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              823
_journal_page_last               825
_journal_paper_doi               10.1515/ncrs-2017-0064
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C34 H24 Cu2 F8 N4 O8'
_chemical_formula_weight         895.65
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.889(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.074(3)
_cell_length_b                   20.229(4)
_cell_length_c                   14.419(3)
_cell_measurement_reflns_used    5274
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.56
_cell_volume                     3608.1(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33606
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.9048
_exptl_absorpt_correction_T_min  0.8316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle-like
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+2.9826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                5323
_reflns_number_total             8923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0064_suppl.cif
_cod_data_source_block           Cu-dfba-hmt
_cod_original_cell_volume        3608.2(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8106691