A cadmium(II) coordination polymer formed from a third generation tetratopic tris(pyrazolyl)methane ligand
Semeniuc, Radu F.; Reger, Daniel L.; Smith, Mark D.; Acta Crystallographica Section C 72 (2016) 832–837; doi:10.1107/S205322961600783X

data_2020628
_publ_section_title
;
 A cadmium(II) coordination polymer formed from a third generation
 tetratopic tris(pyrazolyl)methane ligand
;
_journal_coeditor_code           YP3121
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              832
_journal_page_last               837
_journal_paper_doi               10.1107/S205322961600783X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cd2 (C2 H3 N1)2 (C54 H54 N24 O4)] (B F4)4, 2C4 H10 O, 2C2 H3 N'
_chemical_formula_moiety
'C58 H60 Cd2 N26 O4, 4(B F4), 2(C4 H10 O), 2(C2 H3 N)'
_chemical_formula_sum            'C70 H86 B4 Cd2 F16 N28 O6'
_chemical_formula_weight         1987.71
_chemical_name_systematic
;<i>catena</i>-Poly[[[[bis[acetonitrilecadmium(II)]-\m-4-1,2,4,5-([2,2,2-tris(1<i>H</i>-pyrazol-1-yl)ethoxy]methyl}benzene]
tetrakis(tetrafluoridoborate)]--diethyl ether--acetonitrile (1/2/2)],
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.6870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4909(6)
_cell_length_b                   16.1418(7)
_cell_length_c                   18.2891(8)
_cell_measurement_reflns_used    6781
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.436
_cell_measurement_theta_min      2.248
_cell_volume                     4239.5(3)
_computing_cell_refinement
;
SAINT-Plus-NT (Bruker, 1998)
;
_computing_data_collection
;
SMART-NT (Bruker, 2000)
;
_computing_data_reduction
;
SAINT-Plus-NT (Bruker, 1998)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL  (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '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  0.0924
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23397
_diffrn_reflns_theta_full        22.539
_diffrn_reflns_theta_max         22.539
_diffrn_reflns_theta_min         1.687
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
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_refine_diff_density_min         -0.628
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5579
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+11.2944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                3844
_reflns_number_total             5579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yp3121sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020628.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2020628
_cod_database_fobs_code          2020628
_shelx_hkl_checksum              33524
_shelx_res_checksum              37059