Modulated one-dimensional structure of [Cd(NH~3~)~3~Ni(CN)~4~]
Petříček, Václav; Dušek, Michal; Černák, Juraj; Acta Crystallographica Section B 61 (2005) 280–286; doi:10.1107/S0108768105012632

data_2100218
_publ_section_title
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 Modulated one-dimensional structure of [Cd(NH~3~)~3~Ni(CN)~4~]
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_journal_coeditor_code           SN5017
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              280
_journal_page_last               286
_journal_paper_doi               10.1107/S0108768105012632
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C4 H9 Cd N7 Ni O0'
_chemical_formula_weight         326.3
_chemical_name_systematic        ' ?'
_space_group_ssg_name            C2/c(\a0\g)0s
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   ?P?
_cell_angle_alpha                90
_cell_angle_beta                 90.48(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4867(14)
_cell_length_b                   15.951(3)
_cell_length_c                   7.604(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    260.0(10)
_cell_measurement_theta_max      16.29
_cell_measurement_theta_min      9.08
_cell_modulation_dimension       1
_cell_volume                     1029.3(5)
_computing_data_reduction        '(Jana2000; Petricek and Dusek, 2000)'
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  'Jana2000 (Petricek and Dusek, 2000)'
_computing_structure_solution    'IR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Oxford Diffraction point detector'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_index_m_1_max 3
_diffrn_reflns_limit_index_m_1_min -3
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15484
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.862
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            gold-yellow
_exptl_crystal_density_diffrn    2.1047
_exptl_crystal_description       irregular
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.78
_refine_ls_hydrogen_treatment    restrained
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3496
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.0001F^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0425
_reflns_number_gt                3496
_reflns_number_total             7894
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sn5017.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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        1029.3(4)
_cod_original_formula_sum        'C4 H9 Cd1 N7 Ni1 O0'
_cod_database_code               2100218