Steric and Solvent Effects on the CO2Fixation of Magnesium Compounds
Yang, Kuo-Ching; Chang, Chung-Cheng; Yeh, Charng-Sheng; Lee, Gene-Hsiang; Peng, Shie-Ming; Organometallics 20 (2001) 126–; doi:10.1021/om000735c

data_4077207
_publ_section_title
;
 Steric and Solvent Effects on the CO2Fixation of Magnesium Compounds
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              126
_journal_paper_doi               10.1021/om000735c
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         'C36 H48 O8 Mg2 Br2 '
_chemical_formula_sum            'C36 H48 Br2 Mg2 O8'
_chemical_formula_weight         817.19
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.79(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.436(5)
_cell_length_b                   15.918(5)
_cell_length_c                   12.271(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15.50
_cell_measurement_theta_min      8.88
_cell_volume                     2201.3(13)
_computing_cell_refinement       'NONIUS CAD4'
_computing_data_collection       'NONIUS CAD4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX ORTEP'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.096
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2055
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.78
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.7352
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.466
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          1.00
_exptl_crystal_size_min          1.00
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.40
_refine_ls_extinction_coef       '12475( 315)'
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   2.14
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1313
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.060
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          1313
_reflns_number_total             2040
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            om000735c.cif
_cod_data_source_block           compound-1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C36 H48 O8 Mg2 Br2 '
_cod_database_code               4077207