An infinite two-dimensional hybrid water–chloride network in a 4'-(furan-2-yl)-2,2':6',2''-terpyridine nickel(II) matrix
Fu, Wei-Wei; Li, Ya-Qian; Liu, Yang; Chen, Man-Sheng; Li, Wei; Yang, Ying-Qun; Acta Crystallographica Section E 73 (2017) 871–875; doi:10.1107/S2056989017007095

data_2242200
_publ_section_title
;
 An infinite two-dimensional hybrid water--chloride network in a
 4'-(furan-2-yl)-2,2':6',2''-terpyridine nickel(II) matrix
;
_journal_coeditor_code           LH5845
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              871
_journal_page_last               875
_journal_paper_doi               10.1107/S2056989017007095
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ni (C19 H13 N3 O1)2] Cl2, 10H2 O1'
_chemical_formula_moiety         'C38 H26 N6 Ni O2 2+, 2(Cl -), 10(H2 O1)'
_chemical_formula_sum            'C38 H46 Cl2 N6 Ni O12'
_chemical_formula_weight         908.42
_chemical_name_systematic
;
Bis[4'-(furan-2-yl)-2,2':6',2''-terpyridine]nickel(II)
dichloride decahydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                76.330(10)
_cell_angle_beta                 88.582(12)
_cell_angle_gamma                67.077(11)
_cell_formula_units_Z            2
_cell_length_a                   10.351(7)
_cell_length_b                   11.894(8)
_cell_length_c                   19.070(13)
_cell_measurement_reflns_used    3615
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.20
_cell_volume                     2095(2)
_computing_cell_refinement
;
SMART (Bruker, 2012)
;
_computing_data_collection
;
SMART (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b) and  <i>OLEX2</i>(Dolomanov <i>et al.</i>,
2009)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a) and <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10779
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.918
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.9082
_exptl_absorpt_correction_T_min  0.8641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.526
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         7382
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0689P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                5322
_reflns_number_total             7382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5845sup1.cif
_cod_data_source_block           I
_cod_database_code               2242200
_cod_database_fobs_code          2242200
_shelx_estimated_absorpt_t_min   0.863
_shelx_estimated_absorpt_t_max   0.908
_shelx_hkl_checksum              31803
_shelx_res_checksum              14797