Structure of a dichromium(II) complex with bridging betaine ligands, [Cr~2~(O~2~CCH~2~NMe~3~)~4~(OH~2~)~2~][ZnCl~4~]~2~.2H~2~O
Clegg, W.; Straughan, B. P.; Yusoff, A. R.; Acta Crystallographica Section C 48 (1992) 1896–1898; doi:10.1107/S0108270192006103

data_2000572
_publ_section_title
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 Structure of a dichromium(II) complex with bridging betaine ligands,
 [Cr~2~(O~2~CCH~2~NMe~3~)~4~(OH~2~)~2~][ZnCl~4~]~2~.2H~2~O
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1896
_journal_page_last               1898
_journal_paper_doi               10.1107/S0108270192006103
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C20 H48 Cr2 N4 O10,Cl8 Zn2,2(H2 O1)'
_chemical_formula_sum            'C20 H52 Cl8 Cr2 N4 O12 Zn2'
_chemical_formula_weight         1059
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.252(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.6420(6)
_cell_length_b                   9.3595(5)
_cell_length_c                   21.0985(11)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     2228.2(2)
_diffrn_measurement_device       Stoe-Siemens
_diffrn_measurement_method       \w/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4817
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.09
_exptl_absorpt_correction_T_max  0.444
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.95
_refine_ls_extinction_coef       'x = 4(1) x 10^-7^'
_refine_ls_extinction_method     'F~c~^'^ = F~c~/(1+xF~c~^2^/sin2\q)^0.25^'
_refine_ls_goodness_of_fit_obs   2.06
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2881
_refine_ls_R_factor_obs          0.0488
_refine_ls_shift/esd_max         0.051
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00029F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0601
_reflns_number_observed          2881
_reflns_number_total             3909
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            mu1005.cif
_cod_data_source_block           mu1005a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.00029F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.00029F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2228.2
_cod_database_code               2000572