<i>cis</i>-Aquabis(2,2'-bipyridine-<i>N</i>,<i>N</i>')[dichromato(2–)-<i>O</i>^1^]nickel(II)
Fernández-González, Nélida; González-Silgo, Cristina; González-Platas, Javier; Gili, Pedro; Martín-Zarza, Pedro; Acta Crystallographica Section E 57 (2001) m43–m45; doi:10.1107/S1600536800020389

data_2200083
_publ_section_title
<i>cis</i>-Aquabis(2,2'-bipyridine-<i>N</i>,<i>N</i>')[dichromato(2--)-<i>O</i>^1^]nickel(II)
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m43
_journal_page_last               m45
_journal_paper_doi               10.1107/S1600536800020389
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[NiCr~2~O~7~(C~10~H~8~N~2~)~2~(H~2~O)]'
_chemical_formula_moiety         'C20 H18 Cr2 N4 Ni O8'
_chemical_formula_sum            'C20 H18 Cr2 N4 Ni O8'
_chemical_formula_weight         605.07
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   33.958(5)
_cell_length_b                   22.880(3)
_cell_length_c                   11.7350(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      12.0
_cell_volume                     9118(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1998)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .0255
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3459
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.81
_exptl_absorpt_correction_T_max  .762
_exptl_absorpt_correction_T_min  .613
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .15
_refine_diff_density_max         .47
_refine_diff_density_min         -.28
_refine_ls_abs_structure_details '(Flack, 1983). No Fridel pairs.'
_refine_ls_abs_structure_Flack   .07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.08
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3459
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          .046
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0449P)^2^+0.7783P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .075
_refine_ls_wR_factor_ref         .075
_reflns_number_gt                2927
_reflns_number_total             3459
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6000.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2200083