Dinuclear Calcium Complexes with Intramolecularly NH...O Hydrogen-Bonded Dicarboxylate Ligands
Norikazu Ueyama; Jiro Takeda; Yusuke Yamada; Akira Onoda; Taka-aki Okamura; Akira Nakamura; Inorganic Chemistry 38 (1999) 475–478; doi:10.1021/ic981055t

data_4321779
_publ_contact_author
;
   Norikazu Ueyama
 Department of Macromolecular Science
 Graduate School of Science
 Osaka University
 Toyonaka, Osaka 560-0043
 Japan
;
_publ_contact_author_email       ' ueyama@chem.sci.osaka-u.ac.jp '
_publ_contact_author_fax         ' +81-6-850-5474 '
_publ_contact_author_phone       ' +81-6-850-5451 '
_publ_section_title
;
 Dinuclear Calcium Complexes with Intramolecularly NH...O Hydrogen-Bonded
 Dicarboxylate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              475
_journal_page_last               478
_journal_paper_doi               10.1021/ic981055t
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C50 H72 Ca2 N4 O20'
_chemical_formula_weight         1129.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Tue Nov  4 13:40:17 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 113.46(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.526(4)
_cell_length_b                   16.551(6)
_cell_length_c                   14.750(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      10.7
_cell_volume                     2805.2(16)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.02540
_diffrn_orient_matrix_UB_12      -0.00897
_diffrn_orient_matrix_UB_13      0.05547
_diffrn_orient_matrix_UB_21      -0.06264
_diffrn_orient_matrix_UB_22      0.04137
_diffrn_orient_matrix_UB_23      -0.02895
_diffrn_orient_matrix_UB_31      -0.05482
_diffrn_orient_matrix_UB_32      -0.04311
_diffrn_orient_matrix_UB_33      -0.03933
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5385
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -0.08
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.843
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     340
_refine_ls_number_reflns         2913
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0594
_refine_ls_shift/esd_max         0.0160
_refine_ls_shift/esd_mean        0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0688
_reflns_number_observed          2913
_reflns_number_total             5136
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            ic981055t.cif
_cod_data_source_block           Ca2{(OCOCH3C6H3NHCO)2C(CH3
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00010|Fo|^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^(Fo) + 0.00010|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2805(1)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C50 H72 Ca2 N4 O20 '
_cod_database_code               4321779