Infinite chain of [Ba{Cr(ox)~2~(phen)}~2~]~<i>n~</i>
Larsson, Krister; Acta Crystallographica Section E 57 (2001) m195–m197; doi:10.1107/S1600536801005931

data_2200258
_publ_section_title
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 Infinite chain of [Ba{Cr(ox)~2~(phen)}~2~]~<i>n~</i>
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m195
_journal_page_last               m197
_journal_paper_doi               10.1107/S1600536801005931
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ba {Cr (C2 O4) (C12 H8 N2)}2 (H2 O)6]'
_chemical_formula_moiety         'Ba 2+, 2C16 H8 Cr N2 O8 1-, 6H2 O'
_chemical_formula_sum            'C32 H28 Ba Cr2 N4 O22'
_chemical_formula_weight         1061.92
_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'
_cell_angle_alpha                90
_cell_angle_beta                 92.367(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.1127(18)
_cell_length_b                   10.1535(6)
_cell_length_c                   14.6165(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3.1
_cell_volume                     3872.0(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0277
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4442
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        21
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  .7604
_exptl_absorpt_correction_T_min  .5925
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red-violet
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         2.094
_refine_diff_density_min         -1.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_gt           .0440
_refine_ls_shift/su_max          .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0627P)^2^+13.8292P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1254
_reflns_number_gt                2749
_reflns_number_total             4203
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6013.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200258
_cod_database_fobs_code          2200258