Cobalt(II) and cadmium(II) square grids supported with 4,4'-bipyrazole and accommodating 3-carboxyadamantane-1-carboxylate
Nazarenko, Olga M.; Rusanov, Eduard B.; Chernega, Alexander N.; Domasevitch, Konstantin V.; Acta Crystallographica Section C 69 (2013) 232–236; doi:10.1107/S0108270113003405

data_2018814
_publ_section_title
;
 Cobalt(II) and cadmium(II) square grids supported with 4,4'-bipyrazole
 and accommodating 3-carboxyadamantane-1-carboxylate
;
_journal_coeditor_code           EG3109
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              232
_journal_page_last               236
_journal_paper_doi               10.1107/S0108270113003405
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C12 H15 O4)2 (C6 H6 N4)2] , 2H2 O'
_chemical_formula_moiety         'C36 H42 Co N8 O8, 2(H2 O)'
_chemical_formula_sum            'C36 H46 Co N8 O10'
_chemical_formula_weight         809.74
_chemical_name_systematic
'Poly[[bis(\m-4,4'-bi-1<i>H</i>-pyrazole-\k^2^<i>N</i>^2^:<i>N</i>^2'^)bis(3-carboxyadamantane-1-carboxylato-\k<i>O</i>^1^)cobalt(II)] dihydrate]'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                89.906(6)
_cell_angle_beta                 66.363(5)
_cell_angle_gamma                75.805(5)
_cell_formula_units_Z            1
_cell_length_a                   10.0002(9)
_cell_length_b                   10.1568(8)
_cell_length_c                   10.2186(8)
_cell_measurement_reflns_used    16309
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.80
_cell_measurement_theta_min      2.08
_cell_volume                     916.32(14)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII 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     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16309
_diffrn_reflns_theta_full        26.80
_diffrn_reflns_theta_max         26.80
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.9093
_exptl_absorpt_correction_T_min  0.8907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             425
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.3148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                3006
_reflns_number_total             3857
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3109.cif
_cod_data_source_block           I
_cod_original_cell_volume        916.32(13)
_cod_database_code               2018814
_cod_database_fobs_code          2018814