[Ni(terpy)(H~2~O)]-<i>trans</i>-[Ni-(μ-CN)~2~-(CN)~2~]~<i>n~</i>, a one-dimensional linear tetracyanonickelate chain
Woodward, Jonathan D.; Backov, Rénal; Abboud, Khalil A.; Talham, Daniel R.; Acta Crystallographica Section C 57 (2001) 1027–1029; doi:10.1107/S0108270101009234

data_2012185
_publ_section_title
;
 [Ni(terpy)(H~2~O)]-<i>trans</i>-[Ni-(\m-CN)~2~-(CN)~2~]~<i>n~</i>, a
 one-dimensional linear tetracyanonickelate chain
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1027
_journal_page_last               1029
_journal_paper_doi               10.1107/S0108270101009234
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni2 (CN)4 (C15 H11 N3 )(H2 O)] '
_chemical_formula_moiety         'C19 H13 N7 Ni2 O'
_chemical_formula_sum            'C19 H13 N7 Ni2 O'
_chemical_formula_weight         236.39
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.5712(8)
_cell_length_b                   11.5546(6)
_cell_length_c                   11.2428(6)
_cell_measurement_reflns_used    2835
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     2007.39(18)
_computing_cell_refinement       'SMART & SAINT (Bruker 1998)'
_computing_data_reduction        'SHELXTL (Bruker 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0294
_diffrn_reflns_av_sigmaI/netI    .0297
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6721
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  .8711
_exptl_absorpt_correction_T_min  .7256
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, SHELXTL'
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             960
_exptl_crystal_size_max          .17
_exptl_crystal_size_mid          .09
_exptl_crystal_size_min          .09
_refine_diff_density_max         .290
_refine_diff_density_min         -.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          .0549
_refine_ls_R_factor_gt           .0309
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+2.9223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0721
_reflns_number_gt                1602
_reflns_number_total             2307
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1188.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2007.4(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012185
_cod_database_fobs_code          2012185