Two mixed-metal carboxylate‒base adducts
Cui, Yong; Zhang, Xing; Zheng, Fakun; Ren, Jing; Chen, Gang; Qian, Yitai; Huang, Jinshun; Acta Crystallographica Section C 56 (2000) 1198–1200; doi:10.1107/S0108270100009999

data_2011404
_publ_section_title
;
 Two mixed-metal carboxylate--base adducts
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1198
_journal_page_last               1200
_journal_paper_doi               10.1107/S0108270100009999
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ca Zn2 (C5 H9 O2)6 (C9 H7 N)2]'
_chemical_formula_moiety         'C48 H68 Ca Co2 N2 O12'
_chemical_formula_sum            'C48 H68 Ca Co2 N2 O12'
_chemical_formula_weight         1022.98
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.814(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.5710(5)
_cell_length_b                   13.9851(3)
_cell_length_c                   18.8102(4)
_cell_measurement_reflns_used    5832
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.53
_cell_measurement_theta_min      1.78
_cell_volume                     5254.9(3)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'XPREP (1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .967
_diffrn_measured_fraction_theta_max .967
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .042
_diffrn_reflns_av_sigmaI/netI    .0546
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12636
_diffrn_reflns_theta_full        25.53
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    .787
_exptl_absorpt_correction_T_max  .932
_exptl_absorpt_correction_T_min  .879
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .10
_refine_diff_density_max         .33
_refine_diff_density_min         -.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          .099
_refine_ls_R_factor_gt           .062
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0480P)^2^+5.7771P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .135
_reflns_number_gt                3269
_reflns_number_total             4742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm1424.cif
_cod_data_source_block           II
_cod_original_cell_volume        5254.9(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011404
_cod_database_fobs_code          2011404